Markus Meuwly, PhD - Publications

Affiliations: 
University of Basel, Basel, Basel-Stadt, Switzerland 
Area:
Computational and Theoretical Chemistry

252 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Xu ZH, Meuwly M. Multi-State Reactive Molecular Dynamics Simulations of Proton Diffusion in Water Clusters and in Bulk. The Journal of Physical Chemistry. B. PMID 31647873 DOI: 10.1021/acs.jpcb.9b03258  0.4
2019 Rivero U, Unke OT, Meuwly M, Willitsch S. Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations. The Journal of Chemical Physics. 151: 104301. PMID 31521066 DOI: 10.1063/1.5114981  0.4
2019 El Hage K, Hédin F, Gupta PK, Meuwly M, Karplus M. Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. Elife. 8. PMID 31219783 DOI: 10.7554/eLife.45318  1
2019 Koner D, Unke OT, Boe K, Bemish RJ, Meuwly M. Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation. The Journal of Chemical Physics. 150: 211101. PMID 31176351 DOI: 10.1063/1.5097385  0.4
2019 Unke OT, Meuwly M. PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments and Partial Charges. Journal of Chemical Theory and Computation. PMID 31042390 DOI: 10.1021/acs.jctc.9b00181  0.32
2019 Unke OT, Brickel S, Meuwly M. Sampling reactive regions in phase space by following the minimum dynamic path. The Journal of Chemical Physics. 150: 074107. PMID 30795657 DOI: 10.1063/1.5082885  0.32
2019 Diamantis P, El Hage K, Meuwly M. Effect of Single-Point Mutations on Nitric Oxide Rebinding and the Thermodynamic Stability of Myoglobin. The Journal of Physical Chemistry. B. PMID 30724565 DOI: 10.1021/acs.jpcb.8b11454  0.72
2018 Brickel S, Meuwly M. Molecular Determinants for the Rate Acceleration in the Claisen Rearrangement Reaction. The Journal of Physical Chemistry. B. PMID 30540184 DOI: 10.1021/acs.jpcb.8b11059  0.32
2018 Koner D, Bemish RJ, Meuwly M. The C(P) + NO(XΠ) O(P) + CN(XΣ), N(D)/N(S) + CO(XΣ) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K. The Journal of Chemical Physics. 149: 094305. PMID 30195287 DOI: 10.1063/1.5046906  0.4
2018 El Hage K, Hédin F, Gupta PK, Meuwly M, Karplus M. Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size. Elife. 7. PMID 29998846 DOI: 10.7554/eLife.35560  1
2018 Sidler D, Meuwly M, Hamm P. An efficient water force field calibrated against intermolecular THz and Raman spectra. The Journal of Chemical Physics. 148: 244504. PMID 29960356 DOI: 10.1063/1.5037062  0.64
2018 Unke OT, Meuwly M. A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information. The Journal of Chemical Physics. 148: 241708. PMID 29960298 DOI: 10.1063/1.5017898  0.32
2018 El Hage K, Bemish RJ, Meuwly M. From in silica to in silico: retention thermodynamics at solid-liquid interfaces. Physical Chemistry Chemical Physics : Pccp. PMID 29953146 DOI: 10.1039/c8cp02899k  0.72
2018 Raghunathan S, El Hage K, Desmond J, Zhang L, Meuwly M. The Role of Water in the Stability of Wild Type and Mutant Insulin Dimers. The Journal of Physical Chemistry. B. PMID 29916244 DOI: 10.1021/acs.jpcb.8b04448  1
2018 Pezzella M, Unke OT, Meuwly M. Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling. The Journal of Physical Chemistry Letters. 1822-1826. PMID 29575890 DOI: 10.1021/acs.jpclett.8b00328  0.32
2018 Schmid MH, Das AK, Landis CR, Meuwly M. Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes and Reactions. Journal of Chemical Theory and Computation. PMID 29490133 DOI: 10.1021/acs.jctc.7b01210  0.44
2018 Meuwly M, Das AK. Kinetics and Structural Interpretation of Competitive Ligand Binding for NO Dioxygenation in Truncated Hemoglobin N. Angewandte Chemie (International Ed. in English). PMID 29356324 DOI: 10.1002/anie.201711445  0.44
2018 El Hage K, Brickel S, Hermelin S, Gaulier G, Schmidt C, Bonacina L, van Keulen SC, Bhattacharyya S, Chergui M, Hamm P, Rothlisberger U, Wolf JP, Meuwly M. Erratum: Publisher's Note: "Implications of short time scale dynamics on long time processes" (Struct. Dyn. 4, 061507 (2017)]. Structural Dynamics (Melville, N.Y.). 5: 019901. PMID 29345692 DOI: 10.1063/1.5020803  0.72
2017 Bircher MP, Liberatore E, Browning NJ, Brickel S, Hofmann C, Patoz A, Unke OT, Zimmermann T, Chergui M, Hamm P, Keller U, Meuwly M, Woerner HJ, Vaníček J, Rothlisberger U. Nonadiabatic effects in electronic and nuclear dynamics. Structural Dynamics (Melville, N.Y.). 4: 061510. PMID 29376108 DOI: 10.1063/1.4996816  0.64
2017 Antipov SV, Bhattacharyya S, El Hage K, Xu ZH, Meuwly M, Rothlisberger U, Vaníček J. Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches. Structural Dynamics (Melville, N.Y.). 4: 061509. PMID 29376107 DOI: 10.1063/1.4996559  0.72
2017 Wörner HJ, Arrell CA, Banerji N, Cannizzo A, Chergui M, Das AK, Hamm P, Keller U, Kraus PM, Liberatore E, Lopez-Tarifa P, Lucchini M, Meuwly M, Milne C, Moser JE, et al. Charge migration and charge transfer in molecular systems. Structural Dynamics (Melville, N.Y.). 4: 061508. PMID 29333473 DOI: 10.1063/1.4996505  0.64
2017 Hamm P, Meuwly M, Johnson SL, Beaud P, Staub U. Perspective: THz-driven nuclear dynamics from solids to molecules. Structural Dynamics (Melville, N.Y.). 4: 061601. PMID 29308420 DOI: 10.1063/1.4992050  0.64
2017 El Hage K, Brickel S, Hermelin S, Gaulier G, Schmidt C, Bonacina L, van Keulen SC, Bhattacharyya S, Chergui M, Hamm P, Rothlisberger U, Wolf JP, Meuwly M. Implications of short time scale dynamics on long time processes. Structural Dynamics (Melville, N.Y.). 4: 061507. PMID 29308419 DOI: 10.1063/1.4996448  0.72
2017 Karandashev K, Xu ZH, Meuwly M, Vaníček J, Richardson JO. Kinetic isotope effects and how to describe them. Structural Dynamics (Melville, N.Y.). 4: 061501. PMID 29282447 DOI: 10.1063/1.4996339  0.52
2017 Unke OT, Devereux M, Meuwly M. Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics. The Journal of Chemical Physics. 147: 161712. PMID 29096479 DOI: 10.1063/1.4993424  0.4
2017 Denis-Alpizar O, Unke OT, Bemish RJ, Meuwly M. Quantum and quasiclassical trajectory studies of rotational relaxation in Ar-N2(+) collisions. Physical Chemistry Chemical Physics : Pccp. PMID 29038798 DOI: 10.1039/c7cp05036d  0.4
2017 Das AK, Meuwly M. Hydration Control Through Intramolecular Degrees of Freedom: Molecular Dynamics of [Cu(II)(Imidazole)4]. The Journal of Physical Chemistry. B. PMID 28846415 DOI: 10.1021/acs.jpcb.7b05949  0.44
2017 Unke OT, Meuwly M. A Toolkit for The Construction of Reproducing Kernel-Based Representations of Data: Application to Multi-Dimensional Potential Energy Surfaces. Journal of Chemical Information and Modeling. PMID 28666387 DOI: 10.1021/acs.jcim.7b00090  0.32
2017 Brickel S, Meuwly M. OH-Stretching Overtone Induced Dynamics in HSO3F from Reactive Molecular Dynamics Simulations. The Journal of Physical Chemistry. A. PMID 28616984 DOI: 10.1021/acs.jpca.7b02950  0.32
2017 Xu ZH, Meuwly M. Vibrational Spectroscopy and Proton Transfer Dynamics in Protonated Oxalate. The Journal of Physical Chemistry. A. PMID 28597659 DOI: 10.1021/acs.jpca.7b02234  0.4
2017 Diamantis P, Unke OT, Meuwly M. Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N. Plos Computational Biology. 13: e1005450. PMID 28358830 DOI: 10.1371/journal.pcbi.1005450  0.32
2017 Denis-Alpizar O, Bemish RJ, Meuwly M. Communication: Vibrational relaxation of CO((1)Σ) in collision with Ar((1)S) at temperatures relevant to the hypersonic flight regime. The Journal of Chemical Physics. 146: 111102. PMID 28330359 DOI: 10.1063/1.4978498  0.4
2017 Denis-Alpizar O, Bemish RJ, Meuwly M. Reactive collisions for NO((2)Π) + N((4)S) at temperatures relevant to the hypersonic flight regime. Physical Chemistry Chemical Physics : Pccp. PMID 28058419 DOI: 10.1039/c6cp07142b  0.4
2017 Hédin F, El Hage K, Meuwly M. Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. Journal of Chemical Information and Modeling. PMID 28054774 DOI: 10.1021/acs.jcim.6b00777  0.72
2016 El Hage K, Pandyarajan V, Phillips NB, Smith BJ, Menting JG, Whittaker J, Lawrence MC, Meuwly M, Weiss MA. Extending Halogen-Based Medicinal Chemistry to Proteins: Iodo-Insulin as a Case Study. The Journal of Biological Chemistry. PMID 27875310 DOI: 10.1074/jbc.M116.761015  0.72
2016 Greif M, Nagy T, Soloviov M, Castiglioni L, Hengsberger M, Meuwly M, Osterwalder J. Erratum: "Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations" [Struct. Dyn. 2, 035102 (2015)]. Structural Dynamics (Melville, N.Y.). 3: 059901. PMID 27547780 DOI: 10.1063/1.4958888  1
2016 Mackeprang K, Xu ZH, Maroun Z, Meuwly M, Kjaergaard HG. Spectroscopy and dynamics of double proton transfer in formic acid dimer. Physical Chemistry Chemical Physics : Pccp. PMID 27545453 DOI: 10.1039/c6cp03462d  0.4
2016 Hédin F, El Hage K, Meuwly M. A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. Journal of Chemical Information and Modeling. PMID 27438992 DOI: 10.1021/acs.jcim.6b00280  0.72
2016 Soloviov M, Das AK, Meuwly M. Structural Interpretation of Metastable States in Myoglobin-NO. Angewandte Chemie (International Ed. in English). PMID 27410027 DOI: 10.1002/anie.201604552  1
2016 Unke OT, Castro-Palacio JC, Bemish RJ, Meuwly M. Collision-induced rotational excitation in N2 (+)((2)Σg (+),v=0)-Ar: Comparison of computations and experiment. The Journal of Chemical Physics. 144: 224307. PMID 27306007 DOI: 10.1063/1.4951697  0.4
2016 Gupta PK, Meuwly M. Structure and Dynamics of Water/Methanol Mixtures at Hydroxylated Silica Interfaces Relevant to Chromatography. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27168491 DOI: 10.1002/cphc.201600180  1
2016 El Hage K, Bereau T, Jakobsen S, Meuwly M. Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations. Journal of Chemical Theory and Computation. PMID 27158892 DOI: 10.1021/acs.jctc.6b00202  1
2016 MacAleese L, Hermelin S, El Hage K, Chouzenoux P, Kulesza A, Antoine R, Bonacina L, Meuwly M, Wolf JP, Dugourd P. Sequential Proton Coupled Electron Transfer (PCET): Dynamics Observed over 8 Orders of Magnitude in Time. Journal of the American Chemical Society. PMID 26974184 DOI: 10.1021/jacs.5b12587  1
2016 Gupta PK, Meuwly M. Ligand and interfacial dynamics in a homodimeric hemoglobin. Structural Dynamics (Melville, N.Y.). 3: 012003. PMID 26958581 DOI: 10.1063/1.4940228  1
2016 Yosa Reyes J, Brickel S, Unke OT, Nagy T, Meuwly M. HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation. Physical Chemistry Chemical Physics : Pccp. PMID 26878435 DOI: 10.1039/c5cp07319g  1
2015 Greif M, Nagy T, Soloviov M, Castiglioni L, Hengsberger M, Meuwly M, Osterwalder J. Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations. Structural Dynamics (Melville, N.Y.). 2: 035102. PMID 26798798 DOI: 10.1063/1.4922611  1
2015 Schmidt HC, Spulber M, Neuburger M, Palivan CG, Meuwly M, Wenger OS. Charge Transfer Pathways in Three Isomers of Naphthalene-Bridged Organic Mixed Valence Compounds. The Journal of Organic Chemistry. PMID 26711318 DOI: 10.1021/acs.joc.5b02427  1
2015 Das AK, Solomon RV, Hofmann F, Meuwly M. Inner-Shell Water Rearrangement Following Photo-Excitation of Tris(2,2'-bipyridine)iron(II). The Journal of Physical Chemistry. B. PMID 26651360 DOI: 10.1021/acs.jpcb.5b10980  1
2015 Jin H, Goyal P, Das AK, Gaus M, Meuwly M, Cui Q. Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 26624804 DOI: 10.1021/acs.jpcb.5b09656  1
2015 Soloviov M, Meuwly M. Reproducing kernel potential energy surfaces in biomolecular simulations: Nitric oxide binding to myoglobin. The Journal of Chemical Physics. 143: 105103. PMID 26374062 DOI: 10.1063/1.4929527  1
2015 Cazade PA, Tran H, Bereau T, Das AK, Kläsi F, Hamm P, Meuwly M. Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study. The Journal of Chemical Physics. 142: 212415. PMID 26049435 DOI: 10.1063/1.4916630  1
2015 Howard DL, Kjaergaard HG, Huang J, Meuwly M. Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone. The Journal of Physical Chemistry. A. PMID 25894207 DOI: 10.1021/acs.jpca.5b01863  1
2015 Castro-Palacio JC, Bemish RJ, Meuwly M. Communication: Equilibrium rate coefficients from atomistic simulations: The O((3)P) + NO((2)Π) → O2(X(3)Σg(-)) + N((4)S) reaction at temperatures relevant to the hypersonic flight regime. The Journal of Chemical Physics. 142: 091104. PMID 25747053 DOI: 10.1063/1.4913975  1
2015 Cazade PA, Zheng W, Prada-Gracia D, Berezovska G, Rao F, Clementi C, Meuwly M. A comparative analysis of clustering algorithms: O2 migration in truncated hemoglobin I from transition networks. The Journal of Chemical Physics. 142: 025103. PMID 25591387 DOI: 10.1063/1.4904431  0.6
2015 Jakobsen S, Bereau T, Meuwly M. Multipolar force fields and their effects on solvent dynamics around simple solutes. The Journal of Physical Chemistry. B. 119: 3034-45. PMID 25584801 DOI: 10.1021/jp508052q  0.96
2015 Cazade PA, Hédin F, Xu ZH, Meuwly M. Vibrational relaxation and energy migration of N-methylacetamide in water: the role of nonbonded interactions. The Journal of Physical Chemistry. B. 119: 3112-22. PMID 25581333 DOI: 10.1021/jp511701z  0.72
2015 Dudev T, Devereux M, Meuwly M, Lim C, Piquemal JP, Gresh N. Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulations. Journal of Computational Chemistry. 36: 285-302. PMID 25545371 DOI: 10.1002/jcc.23801  1
2015 Cazade PA, Berezovska G, Meuwly M. Coupled protein-ligand dynamics in truncated hemoglobin N from atomistic simulations and transition networks. Biochimica Et Biophysica Acta. 1850: 996-1005. PMID 25224733 DOI: 10.1016/j.bbagen.2014.09.008  0.6
2015 Meuwly M, Willitsch S. Preface to the special issue dedicated to John P. Maier Molecular Physics. 113: 2061-2062. DOI: 10.1080/00268976.2015.1062245  1
2015 Greif M, Nagy T, Soloviov M, Castiglioni L, Hengsberger M, Meuwly M, Osterwalder J. Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations Structural Dynamics. 2. DOI: 10.1063/1.4922611  1
2015 Cazade PA, Zheng W, Prada-Gracia D, Berezovska G, Rao F, Clementi C, Meuwly M. A comparative analysis of clustering algorithms: O2 migration in truncated hemoglobin i from transition networks Journal of Chemical Physics. 142. DOI: 10.1063/1.4904431  1
2015 Cazade PA, Hédin F, Xu ZH, Meuwly M. Vibrational relaxation and energy migration of N-methylacetamide in water: The role of nonbonded interactions Journal of Physical Chemistry B. 119: 3112-3122. DOI: 10.1021/jp511701z  1
2015 Jakobsen S, Bereau T, Meuwly M. Multipolar force fields and their effects on solvent dynamics around simple solutes Journal of Physical Chemistry B. 119: 3034-3045. DOI: 10.1021/jp508052q  1
2015 Unke OT, Meuwly M. Kernel density estimation-based solution of the nuclear Schrödinger equation Chemical Physics Letters. 639: 52-56. DOI: 10.1016/j.cplett.2015.08.048  1
2015 Cazade PA, Berezovska G, Meuwly M. Coupled protein-ligand dynamics in truncated hemoglobin N from atomistic simulations and transition networks Biochimica Et Biophysica Acta - General Subjects. 1850: 996-1005. DOI: 10.1016/j.bbagen.2014.09.008  1
2014 Hédin F, Plattner N, Doll JD, Meuwly M. Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and Biomolecules. Journal of Chemical Theory and Computation. 10: 4284-96. PMID 26588125 DOI: 10.1021/ct500529w  1
2014 Devereux M, Raghunathan S, Fedorov DG, Meuwly M. A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 10: 4229-41. PMID 26588121 DOI: 10.1021/ct500511t  0.48
2014 Nagy T, Yosa Reyes J, Meuwly M. Multisurface Adiabatic Reactive Molecular Dynamics. Journal of Chemical Theory and Computation. 10: 1366-75. PMID 26580356 DOI: 10.1021/ct400953f  1
2014 Castro-Palacio JC, Nagy T, Bemish RJ, Meuwly M. Computational study of collisions between O(3P) and NO(2Π) at temperatures relevant to the hypersonic flight regime. The Journal of Chemical Physics. 141: 164319. PMID 25362311 DOI: 10.1063/1.4897263  1
2014 Lee MW, Meuwly M. Diffusion of atomic oxygen relevant to water formation in amorphous interstellar ices. Faraday Discussions. 168: 205-22. PMID 25302381  1
2014 Yosa Reyes J, Nagy T, Meuwly M. Competitive reaction pathways in vibrationally induced photodissociation of H2SO4. Physical Chemistry Chemical Physics : Pccp. 16: 18533-44. PMID 25072517 DOI: 10.1039/c4cp01832j  1
2014 Devereux M, Gresh N, Piquemal JP, Meuwly M. A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field. Journal of Computational Chemistry. 35: 1577-91. PMID 24965869 DOI: 10.1002/jcc.23661  1
2014 Schmidt T, Schwede T, Meuwly M. Computational analysis of methyl transfer reactions in dengue virus methyltransferase. The Journal of Physical Chemistry. B. 118: 5882-90. PMID 24809209 DOI: 10.1021/jp5028564  1
2014 Soloviov M, Meuwly M. CO-dynamics in the active site of cytochrome c oxidase Journal of Chemical Physics. 140. PMID 24735320 DOI: 10.1063/1.4870264  1
2014 Cazade PA, Bereau T, Meuwly M. Computational two-dimensional infrared spectroscopy without maps: N-methylacetamide in water. The Journal of Physical Chemistry. B. 118: 8135-47. PMID 24684636 DOI: 10.1021/jp5011692  0.96
2014 Plattner N, Meuwly M. The effect of classical and quantum dynamics on vibrational frequency shifts of H2 in clathrate hydrates. The Journal of Chemical Physics. 140: 024311. PMID 24437881 DOI: 10.1063/1.4859856  1
2014 Huang J, Buchowiecki M, Nagy T, Vaní?ek J, Meuwly M. Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations. Physical Chemistry Chemical Physics : Pccp. 16: 204-11. PMID 24233185 DOI: 10.1039/c3cp53698j  1
2014 Hofmann FD, Devereux M, Pfaltz A, Meuwly M. Toward force fields for atomistic simulations of iridium-containing complexes. Journal of Computational Chemistry. 35: 18-29. PMID 24155105 DOI: 10.1002/jcc.23460  0.4
2014 Meuwly M. Quantitative atomistic simulations of reactive and non-reactive processes Chimia. 68: 592-595. DOI: 10.2533/chimia.2014.592  1
2014 Plattner N, Meuwly M. The effect of classical and quantum dynamics on vibrational frequency shifts of H2 in clathrate hydrates Journal of Chemical Physics. 140. DOI: 10.1063/1.4859856  1
2014 Lee MW, Meuwly M. Diffusion of atomic oxygen relevant to water formation in amorphous interstellar ices Faraday Discussions. 168: 205-222. DOI: 10.1039/c3fd00160a  1
2014 Cazade PA, Bereau T, Meuwly M. Computational two-dimensional infrared spectroscopy without maps: N-methylacetamide in water Journal of Physical Chemistry B. 118: 8135-8147. DOI: 10.1021/jp5011692  1
2014 Hédin F, Plattner N, Doll JD, Meuwly M. Spatial averaging: Sampling enhancement for exploring configurational space of atomic clusters and biomolecules Journal of Chemical Theory and Computation. 10: 4284-4296. DOI: 10.1021/ct500529w  1
2014 Devereux M, Raghunathan S, Fedorov DG, Meuwly M. A novel, computationally efficient multipolar model employing distributed charges for molecular dynamics simulations Journal of Chemical Theory and Computation. 10: 4229-4241. DOI: 10.1021/ct500511t  1
2014 Nagy T, Yosa Reyes J, Meuwly M. Multisurface adiabatic reactive molecular dynamics Journal of Chemical Theory and Computation. 10: 1366-1375. DOI: 10.1021/ct400953f  1
2014 Huang J, Devereux M, Hofmann F, Meuwly M. Computational organometallic chemistry with force fields Computational Organometallic Chemistry. 19-46. DOI: 10.1007/978-3-642-25258-7_2  1
2014 Hofmann FD, Devereux M, Pfaltz A, Meuwly M. Toward force fields for atomistic simulations of iridium-containing complexes Journal of Computational Chemistry. 35: 18-29. DOI: 10.1002/jcc.23460  1
2013 Plattner N, Doll JD, Meuwly M. Overcoming the Rare Event Sampling Problem in Biological Systems with Infinite Swapping. Journal of Chemical Theory and Computation. 9: 4215-24. PMID 26592410 DOI: 10.1021/ct400355g  1
2013 Bereau T, Kramer C, Meuwly M. Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 9: 5450-9. PMID 26592281 DOI: 10.1021/ct400803f  0.96
2013 Kramer C, Gedeck P, Meuwly M. Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters. Journal of Chemical Theory and Computation. 9: 1499-511. PMID 26587612 DOI: 10.1021/ct300888f  0.96
2013 Schmid MH, Ward TR, Meuwly M. Toward a Broadly Applicable Force Field for d(6)-Piano Stool Complexes. Journal of Chemical Theory and Computation. 9: 2313-23. PMID 26583724 DOI: 10.1021/ct301080d  0.52
2013 Gupta PK, Meuwly M. Dynamics and vibrational spectroscopy of water at hydroxylated silica surfaces Faraday Discussions. 167: 329-346. PMID 24640499 DOI: 10.1039/c3fd00096f  1
2013 Kramer C, Bereau T, Spinn A, Liedl KR, Gedeck P, Meuwly M. Deriving static atomic multipoles from the electrostatic potential Journal of Chemical Information and Modeling. 53: 3410-3417. PMID 24303949 DOI: 10.1021/ci400548w  1
2013 Lee MW, Meuwly M. Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields. Physical Chemistry Chemical Physics : Pccp. 15: 20303-12. PMID 24170171 DOI: 10.1039/c3cp52713a  1
2013 Lee MW, Carr JK, Göllner M, Hamm P, Meuwly M. 2D IR spectra of cyanide in water investigated by molecular dynamics simulations. The Journal of Chemical Physics. 139: 054506. PMID 23927269 DOI: 10.1063/1.4815969  1
2013 Bereau T, Kramer C, Monnard FW, Nogueira ES, Ward TR, Meuwly M. Scoring multipole electrostatics in condensed-phase atomistic simulations. The Journal of Physical Chemistry. B. 117: 5460-71. PMID 23560873 DOI: 10.1021/jp400593c  0.96
2013 Szymczak JJ, Hofmann FD, Meuwly M. Structure and dynamics of solvent shells around photoexcited metal complexes Physical Chemistry Chemical Physics. 15: 6268-6277. PMID 23518618 DOI: 10.1039/c3cp44465a  1
2013 Nienhaus K, Lutz S, Meuwly M, Nienhaus GU. Reaction-pathway selection in the structural dynamics of a heme protein Chemistry - a European Journal. 19: 3558-3562. PMID 23401035 DOI: 10.1002/chem.201203558  1
2013 Mirolo L, Schmidt T, Eckhardt S, Meuwly M, Fromm KM. pH-dependent coordination of Ag(I) ions by histidine: experiment, theory, and a model for SilE. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 1754-61. PMID 23239375 DOI: 10.1002/chem.201201844  1
2013 Lee MW, Meuwly M. Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields Physical Chemistry Chemical Physics. 15: 20303-20312. DOI: 10.1039/c3cp52713a  1
2013 Bereau T, Kramer C, Monnard FW, Nogueira ES, Ward TR, Meuwly M. Scoring multipole electrostatics in condensed-phase atomistic simulations Journal of Physical Chemistry B. 117: 5460-5471. DOI: 10.1021/jp400593c  1
2013 Bereau T, Kramer C, Meuwly M. Leveraging symmetries of static atomic multipole electrostatics in molecular dynamics simulations Journal of Chemical Theory and Computation. 9: 5450-5459. DOI: 10.1021/ct400803f  1
2013 Plattner N, Doll JD, Meuwly M. Overcoming the rare event sampling problem in biological systems with infinite swapping Journal of Chemical Theory and Computation. 9: 4215-4224. DOI: 10.1021/ct400355g  1
2013 Schmid MH, Ward TR, Meuwly M. Toward a broadly applicable force field for d6-piano stool complexes Journal of Chemical Theory and Computation. 9: 2313-2323. DOI: 10.1021/ct301080d  1
2013 Kramer C, Gedeck P, Meuwly M. Multipole-based force fields from ab initio interaction energies and the need for jointly refitting all intermolecular parameters Journal of Chemical Theory and Computation. 9: 1499-1511. DOI: 10.1021/ct300888f  1
2013 Gellrich U, Himmel D, Meuwly M, Breit B. Realistic energy surfaces for real-world systems: An IMOMO CCSD(T):DFT scheme for rhodium-catalyzed hydroformylation with the 6-dppon ligand Chemistry - a European Journal. 19: 16272-16281. DOI: 10.1002/chem.201302132  1
2012 Cazade PA, Meuwly M. Oxygen migration pathways in NO-bound truncated hemoglobin Chemphyschem. 13: 4276-4286. PMID 23161831 DOI: 10.1002/cphc.201200608  1
2012 Huang J, Häussinger D, Gellrich U, Seiche W, Breit B, Meuwly M. Hydrogen-bond and solvent dynamics in transition metal complexes: A combined simulation and NMR-investigation Journal of Physical Chemistry B. 116: 14406-14415. PMID 23127212 DOI: 10.1021/jp309412r  1
2012 Lee MW, Plattner N, Meuwly M. Structure, spectroscopy and dynamics of layered H2O and CO 2 ices Physical Chemistry Chemical Physics. 14: 15464-15474. PMID 23072896 DOI: 10.1039/c2cp41904a  1
2012 Gupta PK, Meuwly M. Dynamics of water/methanol mixtures at functionalized chromatographic interfaces. The Journal of Physical Chemistry. B. 116: 10951-9. PMID 22839971 DOI: 10.1021/jp305351f  1
2012 Yang Y, Liu X, Meuwly M, Xiao L, Jia S. Harmonic bath averaged Hamiltonian: an efficient tool to capture quantum effects of large systems. The Journal of Physical Chemistry. A. 116: 11134-9. PMID 22838962 DOI: 10.1021/jp304498h  1
2012 Kramer C, Gedeck P, Meuwly M. Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence Journal of Computational Chemistry. 33: 1673-1688. PMID 22544510 DOI: 10.1002/jcc.22996  1
2012 Lee MW, Meuwly M. Molecular dynamics simulation of nitric oxide in myoglobin. The Journal of Physical Chemistry. B. 116: 4154-62. PMID 22420848 DOI: 10.1021/jp212112f  1
2012 Plattner N, Meuwly M. Quantifying the importance of protein conformation on ligand migration in myoglobin Biophysical Journal. 102: 333-341. PMID 22339870 DOI: 10.1016/j.bpj.2011.10.058  1
2012 Lutz S, Meuwly M. Photodissociation dynamics of ClCN at different wavelengths. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 305-13. PMID 22069242 DOI: 10.1002/cphc.201100575  0.4
2012 Helbing J, Devereux M, Nienhaus K, Nienhaus GU, Hamm P, Meuwly M. Temperature dependence of the heat diffusivity of proteins. The Journal of Physical Chemistry. A. 116: 2620-8. PMID 22047554 DOI: 10.1021/jp2061877  1
2012 Cazade PA, Huang J, Yosa J, Szymczak JJ, Meuwly M. Atomistic simulations of reactive processes in the gas- and condensed-phase International Reviews in Physical Chemistry. 31: 235-264. DOI: 10.1080/0144235X.2012.694694  1
2012 Bozic-Weber B, Chaurin V, Constable EC, Housecroft CE, Meuwly M, Neuburger M, Rudd JA, Schönhofer E, Siegfried L. Exploring copper(i)-based dye-sensitized solar cells: A complementary experimental and TD-DFT investigation Dalton Transactions. 41: 14157-14169. DOI: 10.1039/c2dt31159c  1
2012 Schmid M, Nogueira ES, Monnard FW, Ward TR, Meuwly M. Arylsulfonamides as inhibitors for carbonic anhydrase: Prediction & validation Chemical Science. 3: 690-700. DOI: 10.1039/c1sc00628b  1
2012 Gupta PK, Meuwly M. Dynamics of water/methanol mixtures at functionalized chromatographic interfaces Journal of Physical Chemistry B. 116: 10951-10959. DOI: 10.1021/jp305351f  1
2012 Yang Y, Liu X, Meuwly M, Xiao L, Jia S. Harmonic bath averaged hamiltonian: An efficient tool to capture quantum effects of large systems Journal of Physical Chemistry A. 116: 11134-11139. DOI: 10.1021/jp304498h  1
2012 Lee MW, Meuwly M. Molecular dynamics simulation of nitric oxide in myoglobin Journal of Physical Chemistry B. 116: 4154-4162. DOI: 10.1021/jp212112f  1
2012 Tong X, Nagy T, Reyes JY, Germann M, Meuwly M, Willitsch S. State-selected ion-molecule reactions with Coulomb-crystallized molecular ions in traps Chemical Physics Letters. 547: 1-8. DOI: 10.1016/j.cplett.2012.06.042  1
2012 Meuwly M, Cui Q. Protein functional dynamics: From femtoseconds to milliseconds Chemical Physics. 396: 1-2. DOI: 10.1016/j.chemphys.2011.09.021  1
2012 Huang J, Meuwly M. Force field refinement from NMR scalar couplings Chemical Physics. 396: 116-123. DOI: 10.1016/j.chemphys.2011.09.016  1
2012 Meuwly M. Reaction dynamics: Rules change with molecular size Chemphyschem. 13: 684-685. DOI: 10.1002/cphc.201100936  1
2012 Lutz S, Meuwly M. Photodissociation dynamics of ClCN at different wavelengths Chemphyschem. 13: 305-313. DOI: 10.1002/cphc.201100575  1
2011 Lutz S, Meuwly M. Structural characterization of spectroscopic substates in carbonmonoxy neuroglobin Faraday Discussions. 150: 375-390. PMID 22457958 DOI: 10.1039/c0fd00003e  1
2011 Yosa J, Meuwly M. Vibrationally induced dissociation of sulfuric acid (H2SO4). The Journal of Physical Chemistry. A. 115: 14350-60. PMID 22054123 DOI: 10.1021/jp208161y  0.36
2011 Cazade PA, Lutz S, Lee MW, Meuwly M. Computational spectroscopy and reaction dynamics Chimia. 65: 326-329. PMID 21744686 DOI: 10.2533/chimia.2011.326  1
2011 Lee MW, Meuwly M. On the role of nonbonded interactions in vibrational energy relaxation of cyanide in water. The Journal of Physical Chemistry. A. 115: 5053-61. PMID 21542619 DOI: 10.1021/jp202503m  1
2011 Lutz S, Tubert-Brohman I, Yang Y, Meuwly M. Water-assisted proton transfer in ferredoxin I Journal of Biological Chemistry. 286: 23679-23687. PMID 21531725 DOI: 10.1074/jbc.M111.230003  1
2011 Zhang L, Meuwly M. Stability and dynamics of cyclic diguanylic acid in solution Chemphyschem. 12: 295-302. PMID 21275021 DOI: 10.1002/cphc.201000692  1
2011 Gellrich U, Huang J, Seiche W, Keller M, Meuwly M, Breit B. Ligand self-assembling through complementary hydrogen-bonding in the coordination sphere of a transition metal center: the 6-diphenylphosphanylpyridin-2(1H)-one system. Journal of the American Chemical Society. 133: 964-75. PMID 21142007 DOI: 10.1021/ja108639e  1
2011 Yosa J, Meuwly M. Vibrationally induced dissociation of sulfuric acid (H 2SO 4) Journal of Physical Chemistry A. 115: 14350-14360. DOI: 10.1021/jp208161y  1
2011 Lee MW, Meuwly M. On the role of nonbonded interactions in vibrational energy relaxation of cyanide in water Journal of Physical Chemistry A. 115: 5053-5061. DOI: 10.1021/jp202503m  1
2011 Gellrich U, Huang J, Seiche W, Keller M, Meuwly M, Breit B. Ligand self-assembling through complementary hydrogen-bonding in the coordination sphere of a transition metal center: The 6- diphenylphosphanylpyridin-2(1H)-one system Journal of the American Chemical Society. 133: 964-975. DOI: 10.1021/ja108639e  1
2010 Huang J, Meuwly M. Explicit Hydrogen-Bond Potentials and Their Application to NMR Scalar Couplings in Proteins. Journal of Chemical Theory and Computation. 6: 467-76. PMID 26617302 DOI: 10.1021/ct9005695  1
2010 Plattner N, Lee MW, Meuwly M. Structural and spectroscopic characterization of mixed planetary ices. Faraday Discussions. 147: 217-30; discussion 2. PMID 21302549  1
2010 Meuwly M. Theoretical and computational chemistry Chimia. 64: 867-870. PMID 21268994 DOI: 10.2533/chimia.2010.867  1
2010 Mishra S, Meuwly M. Quantitative analysis of ligand migration from transition networks Biophysical Journal. 99: 3969-3978. PMID 21156139 DOI: 10.1016/j.bpj.2010.09.068  1
2010 Yang Y, Meuwly M. A generalized reactive force field for nonlinear hydrogen bonds: Hydrogen dynamics and transfer in malonaldehyde Journal of Chemical Physics. 133. PMID 20707571 DOI: 10.1063/1.3447701  1
2010 Plattner N, Doll JD, Meuwly M. Spatial averaging for small molecule diffusion in condensed phase environments. The Journal of Chemical Physics. 133: 044506. PMID 20687662 DOI: 10.1063/1.3458639  1
2010 Meuwly M, Doll JD. Finite-temperature quantum simulations of mixed rare gas clusters. The Journal of Chemical Physics. 132: 234315. PMID 20572713 DOI: 10.1063/1.3431080  1
2010 Devereux M, Meuwly M. Force field optimization using dynamics and ensemble averaged data: vibrational spectra and relaxation in bound MbCO. Journal of Chemical Information and Modeling. 50: 349-57. PMID 20146509 DOI: 10.1021/ci9004404  0.4
2010 Mishra S, Meuwly M. Atomistic simulation of NO dioxygenation in group I truncated hemoglobin Journal of the American Chemical Society. 132: 2968-2982. PMID 20146499 DOI: 10.1021/ja9078144  1
2010 Nienhaus K, Lutz S, Meuwly M, Nienhaus GU. Structural identification of spectroscopic substates in neuroglobin. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 119-29. PMID 19960556 DOI: 10.1002/cphc.200900637  0.4
2010 Slenters TV, Sagué JL, Brunetto PS, Zuber S, Fleury A, Mirolo L, Robin AY, Meuwly M, Gordon O, Landmann R, Daniels AU, Fromm KM. Of chains and rings: Synthetic strategies and theoretical investigations for tuning the structure of silver coordination compounds and their applications Materials. 3: 3407-3429. DOI: 10.3390/ma3053407  1
2010 Plattner N, Lee MW, Meuwly M. Structural and spectroscopic characterization of mixed planetary ices Faraday Discussions. 147: 217-230. DOI: 10.1039/c003487h  1
2010 Orzechowski M, Meuwly M. Dynamics of water filaments in disordered environments Journal of Physical Chemistry B. 114: 12203-12212. DOI: 10.1021/jp1051003  1
2010 Huang J, Meuwly M. Explicit hydrogen-bond potentials and their application to NMR scalar couplings in proteins Journal of Chemical Theory and Computation. 6: 467-476. DOI: 10.1021/ct9005695  1
2010 Devereux M, Meuwly M. Force field optimization using dynamics and ensemble averaged data: Vibrational spectra and relaxation in bound MbCO Journal of Chemical Information and Modeling. 50: 349-357. DOI: 10.1021/ci9004404  1
2010 Buffa G, Tarrini O, Dore L, Meuwly M. Experimental and theoretical study of the broadening and shifting of N2H+ rotational lines by helium Chemphyschem. 11: 3141-3145. DOI: 10.1002/cphc.201000230  1
2010 Nienhaus K, Lutz S, Meuwly M, Nienhaus GU. Structural identification of spectroscopic substates in neuroglobin Chemphyschem. 11: 119-129. DOI: 10.1002/cphc.200900637  1
2009 Tubert-Brohman I, Schmid M, Meuwly M. Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence. Journal of Chemical Theory and Computation. 5: 530-539. PMID 26610220 DOI: 10.1021/ct800392n  0.32
2009 Lutz S, Nienhaus K, Nienhaus GU, Meuwly M. Ligand migration between internal docking sites in photodissociated carbonmonoxy neuroglobin. The Journal of Physical Chemistry. B. 113: 15334-43. PMID 19852453 DOI: 10.1021/jp905673p  0.4
2009 Devereux M, Meuwly M. Anharmonic coupling in molecular dynamics simulations of ligand vibrational relaxation in bound carbonmonoxy myoglobin. The Journal of Physical Chemistry. B. 113: 13061-70. PMID 19725512 DOI: 10.1021/jp903741v  0.4
2009 Devereux M, Plattner N, Meuwly M. Application of multipolar charge models and molecular dynamics simulations to study stark shifts in inhomogeneous electric fields Journal of Physical Chemistry A. 113: 13199-13209. PMID 19681623 DOI: 10.1021/jp903954t  1
2009 Devereux M, Meuwly M. Structural assignment of spectra by characterization of conformational substates in bound MbCO. Biophysical Journal. 96: 4363-75. PMID 19486661 DOI: 10.1016/j.bpj.2009.01.064  0.4
2009 Mishra S, Meuwly M. Nitric oxide dynamics in truncated hemoglobin: docking sites, migration pathways, and vibrational spectroscopy from molecular dynamics simulations. Biophysical Journal. 96: 2105-18. PMID 19289037 DOI: 10.1016/j.bpj.2008.11.066  1
2009 Plattner N, Meuwly M. Higher order multipole moments for molecular dynamics simulations Journal of Molecular Modeling. 15: 687-694. PMID 19263099 DOI: 10.1007/s00894-009-0465-6  1
2009 Buffa G, Dore L, Meuwly M. State-to-state rotational transition rates of the HCO+ ion by collisions with helium Monthly Notices of the Royal Astronomical Society. 397: 1909-1914. DOI: 10.1111/j.1365-2966.2009.14890.x  1
2009 Doll JD, Gubernatis JE, Plattner N, Meuwly M, Dupuis P, Wang H. A spatial averaging approach to rare-event sampling Journal of Chemical Physics. 131. DOI: 10.1063/1.3220629  1
2009 Meuwly M. Studying chemical reactions with molecular mechanics Aip Conference Proceedings. 1108: 139-150. DOI: 10.1063/1.3117121  1
2009 Lutz S, Nienhaus K, Nienhaus GU, Meuwly M. Ligand migration between internal docking sites in photodissociated carbonmonoxy neuroglobin Journal of Physical Chemistry B. 113: 15334-15343. DOI: 10.1021/jp905673p  1
2009 Devereux M, Meuwly M. Anharmonic coupling in molecular dynamics simulations of ligand vibrational relaxation in bound carbonmonoxy myoglobin Journal of Physical Chemistry B. 113: 13061-13070. DOI: 10.1021/jp903741v  1
2009 Tubert-Brohman I, Schmid M, Meuwly M. Molecular mechanics force field for octahedral organometallic compounds with inclusion of the trans influence Journal of Chemical Theory and Computation. 5: 530-539. DOI: 10.1021/ct800392n  1
2009 Devereux M, Meuwly M. Structural assignment of spectra by characterization of conformational substates in bound MbCO Biophysical Journal. 96: 4363-4375. DOI: 10.1016/j.bpj.2009.01.064  1
2009 Mishra S, Meuwly M. Nitric oxide dynamics in truncated hemoglobin: Docking sites, migration pathways, and vibrational spectroscopy from molecular dynamics simulations Biophysical Journal. 96: 2105-2118. DOI: 10.1016/j.bpj.2008.11.066  1
2008 Braun J, Fouqueau A, Bemish RJ, Meuwly M. Solvent structures of mixed water/acetonitrile mixtures at chromatographic interfaces from computer simulations. Physical Chemistry Chemical Physics : Pccp. 10: 4765-77. PMID 18688519 DOI: 10.1039/b807492e  0.4
2008 Plattner N, Meuwly M. Atomistic simulations of CO vibrations in ices relevant to astrochemistry Chemphyschem. 9: 1271-1277. PMID 18478513 DOI: 10.1002/cphc.200800030  1
2008 Sabo D, Meuwly M, Freeman DL, Doll JD. A constant entropy increase model for the selection of parallel tempering ensembles. The Journal of Chemical Physics. 128: 174109. PMID 18465912 DOI: 10.1063/1.2907846  1
2008 Plattner N, Meuwly M. The role of higher CO-multipole moments in understanding the dynamics of photodissociated carbonmonoxide in myoglobin Biophysical Journal. 94: 2505-2515. PMID 18178640 DOI: 10.1529/biophysj.107.120519  1
2008 Lammers S, Lutz S, Meuwly M. Reactive force fields for proton transfer dynamics Journal of Computational Chemistry. 29: 1048-1063. PMID 18072179 DOI: 10.1002/jcc.20864  1
2008 Plattner N, Bandi T, Doll JD, Freeman DL, Meuwly M. MD simulations using distributed multipole electrostatics: Structural and spectroscopic properties of CO- and methane-containing clathrates Molecular Physics. 106: 1675-1684. DOI: 10.1080/00268970802314394  1
2008 Braun J, Fouqueau A, Bemish RJ, Meuwly M. Solvent structures of mixed water/acetonitrile mixtures at chromatographic interfaces from computer simulations Physical Chemistry Chemical Physics. 10: 4765-4777. DOI: 10.1039/b807492e  1
2008 Sague JL, Meuwly M, Fromm KM. Counterion effect on the formation of coordination polymer networks between AgNO3 and L (2,2′-oxybis(ethane-2,1-diyl) diisonicotinate). Part 2 Crystengcomm. 10: 1542-1549. DOI: 10.1039/b803158d  1
2008 Schmid FFF, Meuwly M. Direct comparison of experimental and calculated NMR scalar coupling constants for force field validation and adaptation Journal of Chemical Theory and Computation. 4: 1949-1958. DOI: 10.1021/ct800241d  1
2008 Danielsson J, Meuwly M. Atomistic simulation of adiabatic reactive processes based on multi-state potential energy surfaces Journal of Chemical Theory and Computation. 4: 1083-1093. DOI: 10.1021/ct800066q  1
2008 Buffa G, Dore L, Tinti F, Meuwly M. Experimental and theoretical studyof helium broadening and shift of HCO+ rotational lines Chemphyschem. 9: 2237-2244. DOI: 10.1002/cphc.200800369  1
2007 Schmid FFF, Meuwly M. All-atom Simulations of Structures and Energetics of c-di-GMP-bound and free PleD Journal of Molecular Biology. 374: 1270-1285. PMID 17988687 DOI: 10.1016/j.jmb.2007.09.068  1
2007 Banushkina P, Meuwly M. Diffusive dynamics on multidimensional rough free energy surfaces Journal of Chemical Physics. 127. PMID 17919054 DOI: 10.1063/1.2775444  1
2007 Fouqueau A, Meuwly M, Bemish RJ. Adsorption of acridine orange at a C8,18/water/acetonitrile interface. The Journal of Physical Chemistry. B. 111: 10208-16. PMID 17685640 DOI: 10.1021/jp071721o  0.4
2007 Maudez W, Meuwly M, Fromm KM. Analogy of the coordination chemistry of alkaline earth metal and lanthanide Ln(2+) ions: the isostructural zoo of mixed metal cages [IM(OtBu)4{Li(thf)}4(OH)] (M=Ca, Sr, Ba, Eu), [MM'6(OPh)8(thf)6] (M=Ca, Sr, Ba, Sm, Eu, M'=Li, Na), and their derivatives with 1,2-dimethoxyethane. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 8302-16. PMID 17639546 DOI: 10.1002/chem.200700597  1
2007 Danielsson J, Meuwly M. Molecular dynamics simulations of CN- dynamics and spectroscopy in myoglobin Chemphyschem. 8: 1077-1084. PMID 17436348 DOI: 10.1002/cphc.200700042  1
2007 Nutt DR, Meuwly M. Ferric and ferrous iron in nitroso-myoglobin: Computer simulations of stable and metastable states and their infrared spectra Chemphyschem. 8: 527-536. PMID 17330815 DOI: 10.1002/cphc.200600563  1
2007 Lammers S, Meuwly M. Investigating the relationship between infrared spectra of shared protons in different chemical environments: A comparison of protonated diglyme and protonated water dimer Journal of Physical Chemistry A. 111: 1638-1647. PMID 17295453 DOI: 10.1021/jp065323h  1
2007 Danielsson J, Meuwly M. Energetics and dynamics in MbCN: CN--vibrational relaxation from molecular dynamics simulations. The Journal of Physical Chemistry. B. 111: 218-26. PMID 17201446 DOI: 10.1021/jp0662698  1
2007 Meuwly M. Using small molecules to probe protein cavities: The myoglobin-XO (X = C, N) family of systems European Physical Journal: Special Topics. 141: 209-216. DOI: 10.1140/epjst/e2007-00042-x  1
2007 Fouqueau A, Meuwly M, Bemish RJ. Adsorption of acridine orange at a C8,18/water/acetonitrile interface Journal of Physical Chemistry B. 111: 10208-10216. DOI: 10.1021/jp071721o  1
2007 Markert C, Neuburger M, Kulicke K, Meuwly M, Pfaltz A. Palladium-catalyzed allylic substitution: Reversible formation of allyl-bridged dinuclear palladium(I) complexes Angewandte Chemie - International Edition. 46: 5892-5895. DOI: 10.1002/anie.200701248  1
2006 Koch M, Schmid FF, Zoete V, Meuwly M. Insulin: a model system for nanomedicine? Nanomedicine (London, England). 1: 373-8. PMID 17716170 DOI: 10.2217/17435889.1.3.373  1
2006 Zoete V, Meuwly M. Importance of individual side chains for the stability of a protein fold: computational alanine scanning of the insulin monomer. Journal of Computational Chemistry. 27: 1843-57. PMID 16981237 DOI: 10.1002/jcc.20512  1
2006 Meuwly M. On the influence of the local environment on the CO stretching frequencies in native myoglobin: assignment of the B-states in MbCO. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 2061-3. PMID 16955519 DOI: 10.1002/cphc.200600304  1
2006 Thorsteinsdottir HB, Schwede T, Zoete V, Meuwly M. How inaccuracies in protein structure models affect estimates of protein-ligand interactions: computational analysis of HIV-I protease inhibitor binding. Proteins. 65: 407-23. PMID 16941468 DOI: 10.1002/prot.21096  1
2006 Christen B, Christen M, Paul R, Schmid F, Folcher M, Jenoe P, Meuwly M, Jenal U. Allosteric control of cyclic di-GMP signaling. The Journal of Biological Chemistry. 281: 32015-24. PMID 16923812 DOI: 10.1074/jbc.M603589200  1
2006 Buffa G, Dore L, Tinti F, Meuwly M. New experimental and theoretical results for argon broadening and shift of HCO+ rotational lines. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 1764-9. PMID 16832803 DOI: 10.1002/cphc.200600166  1
2006 Nutt DR, Meuwly M. Studying reactive processes with classical dynamics: rebinding dynamics in MbNO. Biophysical Journal. 90: 1191-201. PMID 16326913 DOI: 10.1529/biophysj.105.071522  1
2006 Danielsson J, Banushkina P, Nutt DR, Meuwly M. Computer simulations of structures, energetics and dynamics of myoglobin⋯ligand complexes International Reviews in Physical Chemistry. 25: 407-425. DOI: 10.1080/01442350600798253  1
2005 Banushkina P, Meuwly M. Hierarchical Numerical Solution of Smoluchowski Equations with Rough Potentials. Journal of Chemical Theory and Computation. 1: 208-14. PMID 26641291 DOI: 10.1021/ct0499480  0.76
2005 Nutt DR, Karplus M, Meuwly M. Potential energy surface and molecular dynamics of MbNO: existence of an unsuspected FeON minimum. The Journal of Physical Chemistry. B. 109: 21118-25. PMID 16853735 DOI: 10.1021/jp0523975  1
2005 Banushkina P, Meuwly M. Free-energy barriers in MbCO rebinding. The Journal of Physical Chemistry. B. 109: 16911-7. PMID 16853152 DOI: 10.1021/jp051938n  1
2005 Fouqueau A, Meuwly M. Structures and dynamics of protonated ammonia clusters. The Journal of Chemical Physics. 123: 244308. PMID 16396538 DOI: 10.1063/1.2128669  1
2005 Zoete V, Meuwly M, Karplus M. Study of the insulin dimerization: binding free energy calculations and per-residue free energy decomposition. Proteins. 61: 79-93. PMID 16080143 DOI: 10.1002/prot.20528  1
2005 Daniel F, Dubernet ML, Meuwly M, Cernicharo J, Pagani L. Collisional excitation rate coefficients of N2H+ by He Monthly Notices of the Royal Astronomical Society. 363: 1083-1091. DOI: 10.1111/j.1365-2966.2005.09542.x  1
2005 Banushkina P, Meuwly M. Hierarchical numerical solution of smoluchowski equations with rough potentials Journal of Chemical Theory and Computation. 1: 208-214. DOI: 10.1021/ct0499480  1
2005 Meuwly M. Reactions in complex biologically relevant systems: Challenges for computational approaches Future Generation Computer Systems. 21: 1285-1297. DOI: 10.1016/j.future.2004.09.004  1
2005 Ladinig M, Leupin W, Meuwly M, Respondek M, Wirz J, Zoete V. Protonation equilibria of Hoechst 33258 in aqueous solution Helvetica Chimica Acta. 88: 53-67. DOI: 10.1002/hlca.200490296  1
2005 Banushkina P, Schenk O, Meuwly M. Efficiency considerations in solving Smoluchowski equations for rough potentials Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 3695: 208-216.  1
2005 Nutt DR, Banushkina P, Meuwly M. Computational chemistry for elucidating protein function: Energetics and dynamics of myoglobin-ligand systems Chimia. 59: 517-521.  1
2004 Nutt DR, Meuwly M. Ligand dynamics in myoglobin: calculation of infrared spectra for photodissociated NO. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 1710-8. PMID 15580931 DOI: 10.1002/cphc.200400220  1
2004 Zhang XA, Meuwly M, Woggon WD. The first supramolecular orthovanadate receptor -- structural mimics of vanadium haloperoxidase. Journal of Inorganic Biochemistry. 98: 1967-70. PMID 15522422 DOI: 10.1016/j.jinorgbio.2004.07.013  1
2004 Mazet C, Smidt SP, Meuwly M, Pfaltz A. A combined experimental and computational study of dihydrido(phosphinooxazoline)iridium complexes. Journal of the American Chemical Society. 126: 14176-81. PMID 15506783 DOI: 10.1021/ja046318z  1
2004 Zoete V, Meuwly M, Karplus M. A comparison of the dynamic behavior of monomeric and dimeric insulin shows structural rearrangements in the active monomer. Journal of Molecular Biology. 342: 913-29. PMID 15342246 DOI: 10.1016/j.jmb.2004.07.033  1
2004 Zoete V, Meuwly M. Double proton transfer in the isolated and DNA-embedded guanine-cytosine base pair. The Journal of Chemical Physics. 121: 4377-88. PMID 15332989 DOI: 10.1063/1.1774152  1
2004 Daniel F, Dubernet ML, Meuwly M. Selective hyperfine excitation of N2H+ by He: potential energy surface, cross sections, and propensity rules. The Journal of Chemical Physics. 121: 4540-9. PMID 15332884 DOI: 10.1063/1.1774978  1
2004 Zoete V, Meuwly M. On the influence of semirigid environments on proton transfer along molecular chains. The Journal of Chemical Physics. 120: 7085-94. PMID 15267612 DOI: 10.1063/1.1643721  1
2004 Zoete V, Meuwly M, Karplus M. Investigation of glucose binding sites on insulin. Proteins. 55: 568-81. PMID 15103621 DOI: 10.1002/prot.20071  1
2004 Nutt DR, Meuwly M. CO migration in native and mutant myoglobin: atomistic simulations for the understanding of protein function. Proceedings of the National Academy of Sciences of the United States of America. 101: 5998-6002. PMID 15067128 DOI: 10.1073/pnas.0306712101  1
2004 Meuwly M, Karplus M. Theoretical investigations on Azotobacter vinelandii ferredoxin I: effects of electron transfer on protein dynamics. Biophysical Journal. 86: 1987-2007. PMID 15041642 DOI: 10.1016/S0006-3495(04)74261-7  1
2004 Lammers S, Meuwly M. Double proton transfer using dissociable force fields Australian Journal of Chemistry. 57: 1223-1228. DOI: 10.1071/CH04164  1
2004 Robin AY, Meuwly M, Fromm KM, Goesmann H, Bernardinelli G. How many structures are there for {[AgL] (NO3)(H 2O)n}? Water-content dependent variations in the structure of {[AgL](NO3) (H2O)n}, n= 0, 1, 2; L = ethanediyl bis (isonicotinate) Crystengcomm. 6: 336-343. DOI: 10.1039/b413232g  1
2003 Nutt DR, Meuwly M. Theoretical investigation of infrared spectra and pocket dynamics of photodissociated carbonmonoxy myoglobin. Biophysical Journal. 85: 3612-23. PMID 14645054 DOI: 10.1016/S0006-3495(03)74779-1  1
2003 Meuwly M, Karplus M. Theoretical investigations of Ferredoxin I: the possible role of internal water molecules on the coupled electron proton transfer reaction. Faraday Discussions. 124: 297-313; discussion . PMID 14527222  1
2003 Lochner M, Meuwly M, Woggon WD. The origin of the low-spin character of the resting state of cytochrome P450cam investigated by means of active site analogues. Chemical Communications (Cambridge, England). 1330-2. PMID 12841227  1
2003 Meuwly M, Hutson JM. Potential energy surfaces and bound states for the open-shell van der Waals cluster Br-HF Journal of Chemical Physics. 119: 8873-8881. DOI: 10.1063/1.1615238  1
2003 Meuwly M, Müller A, Leutwyler S. Energetics, dynamics and infrared spectra of the DNA base-pair analogue 2-pyridone · 2-hydroxypyridine Physical Chemistry Chemical Physics. 5: 2663-2672. DOI: 10.1039/b212732f  1
2002 Meuwly M, Becker OM, Stote R, Karplus M. NO rebinding to myoglobin: a reactive molecular dynamics study. Biophysical Chemistry. 98: 183-207. PMID 12128198 DOI: 10.1016/S0301-4622(02)00093-5  1
2002 Meuwly M, Peter Wolynec P, Bieske EJ. Potential energy surface and lower bound states of HCCH-Cl- Journal of Chemical Physics. 116: 4948-4954. DOI: 10.1063/1.1449870  1
2002 Meuwly M, Karplus M. Simulation of proton transfer along ammonia wires: An "ab initio" and semiempirical density functional comparison of potentials and classical molecular dynamics Journal of Chemical Physics. 116: 2572-2585. DOI: 10.1063/1.1431285  1
2002 Meuwly M, Doll JD. Dynamical studies of mixed rare-gas clusters: Collision-induced absorption in (Ne)n-(Ar)m (n + m ≤ 100) Physical Review a - Atomic, Molecular, and Optical Physics. 66: 023202/1-023202/9.  1
2001 Meuwly M, Bach A, Leutwyler S. Grotthus-type and diffusive proton transfer in 7-hydroxyquinoline.(NH(3))(n) clusters. Journal of the American Chemical Society. 123: 11446-53. PMID 11707122 DOI: 10.1021/ja010893a  1
2001 Coussan S, Meuwly M, Leutwyler S. Proton transfer and tautomerization in 7-hydroxyquinoline·(NH3)n clusters: structure and energetics at the self-consistent field level Journal of Chemical Physics. 114: 3524-3534. DOI: 10.1063/1.1342764  1
2000 Lakin NM, Dopfer O, Meuwly M, Howard BJ. The intermolecular potential of NH4 +-Ar I. Calculations for the internal rotor structure of the ν3 band Molecular Physics. 98: 63-79. DOI: 10.1080/002689700162757  1
2000 Meuwly M, Hutson JM. Potential energy surfaces and properties of the Br-HBr complex Physical Chemistry Chemical Physics. 2: 441-446. DOI: 10.1039/a907611e  1
2000 Meuwly M. Quantum simulations of Nen-OH+ clusters Journal of Physical Chemistry A. 104: 7144-7150.  1
2000 Meuwly M, Wright NJ. The potential energy surface and Ro-vibrational states of He-CH+ Journal of Physical Chemistry A. 104: 1271-1277.  1
2000 Connelly JP, Meuwly M, Auty AR, Howard BJ. The Dynamics of N2-O3 and N2-SO2 Probed by Microwave Spectroscopy Journal of Molecular Spectroscopy. 199: 205-216.  1
2000 Meuwly M, Hutson JM. Intermolecular potential energy surfaces and bound states in F-HF Journal of Chemical Physics. 112: 592-600.  1
1999 Meuwly M. Structures and energetics of Nen-HN2 + clusters Journal of Chemical Physics. 111: 2633-2640.  1
1999 Meuwly M. Morphing ab initio potentials: A systematic study of Ne-HF Journal of Chemical Physics. 110: 8338-8347.  1
1999 Meuwly M. The potential energy surface and rovibrational states of He-HCO+ Journal of Chemical Physics. 110: 4347-4353.  1
1999 Meuwly M, Hutson JM. The potential energy surface near-dissociation states of He-H+ 2 Journal of Chemical Physics. 110: 3418-3427.  1
1999 Meuwly M, Hutson JM. Predictions of microwave and far-infrared transitions in He-H+ 2 Monthly Notices of the Royal Astronomical Society. 302: 790-792.  1
1998 Meuwly M, Maier JP, Rosmus P. Vibrational states in the electronic ground state of the OH+-He and OH+-Ne complexes Journal of Chemical Physics. 109: 3850-3855. DOI: 10.1063/1.476985  1
1998 Nizkorodov SA, Meuwly M, Maier JP, Dopfer O, Bieske EJ. Infrared predissociation spectra of Nen-HN2 + clusters (n=1-5) Journal of Chemical Physics. 108: 8964-8975.  1
1997 Dopfer O, Nizkorodov SA, Meuwly M, Bieske EJ, Maier JP. Microsolvation of the ammonium ion in argon: Infrared spectra of NH+ 4-Arn complexes (n = 1-7) International Journal of Mass Spectrometry and Ion Processes. 167: 637-647.  1
1997 Meuwly M, Bemish RJ. The N2H+-He intermolecular potential energy surface: A vibrational adiabatic correction Journal of Chemical Physics. 106: 8672-8680.  1
1996 Meuwly M, Nizkorodov SA, Maier JP, Bieske EJ. Mid-infrared spectra of He-HN2 + and He2-HN2 + Journal of Chemical Physics. 104: 3876-3885.  1
1996 Dopfer O, Nizkorodov SA, Meuwly M, Bieske EJ, Maier JP. The v3 infrared spectrum of the He-NH+ 4 complex Chemical Physics Letters. 260: 545-550.  1
1996 Nizkorodov SA, Dopfer O, Meuwly M, Maier JP, Bieske EJ. Mid-infrared spectra of the proton-bound complexes Nen-HCO+ (n = 1,2) Journal of Chemical Physics. 105: 1770-1777.  1
1995 Nizkorodov SA, Dopfer O, Ruchti T, Meuwly M, Maier JP, Bieske EJ. Size effects in cluster infrared spectra: The ν1 band of Arn-HCO+ (n = 1-13) Journal of Physical Chemistry. 99: 17118-17129.  1
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