| Year |
Citation |
Score |
| 2023 |
Kariyawasam NL, Ploetz EA, Swint-Kruse L, Smith PE. Simulated pressure changes in LacI suggest a link between hydration and functional conformational changes. Biophysical Chemistry. 304: 107126. PMID 37924711 DOI: 10.1016/j.bpc.2023.107126 |
0.724 |
|
| 2021 |
Ploetz EA, Karunaweera S, Smith PE. Kirkwood-Buff-Derived Force Field for Peptides and Proteins: Applications of KBFF20. Journal of Chemical Theory and Computation. PMID 33878264 DOI: 10.1021/acs.jctc.1c00076 |
0.734 |
|
| 2021 |
Ploetz EA, Karunaweera S, Bentenitis N, Chen F, Dai S, Gee MB, Jiao Y, Kang M, Kariyawasam NL, Naleem N, Weerasinghe S, Smith PE. Kirkwood-Buff-Derived Force Field for Peptides and Proteins: Philosophy and Development of KBFF20. Journal of Chemical Theory and Computation. PMID 33878263 DOI: 10.1021/acs.jctc.1c00075 |
0.777 |
|
| 2019 |
Ploetz EA, Smith PE. Gas or Liquid? The Supercritical Behavior of Pure Fluids. The Journal of Physical Chemistry. B. PMID 31287691 DOI: 10.1021/Acs.Jpcb.9B04058 |
0.724 |
|
| 2019 |
Ploetz EA, Smith PE. Classical harmonic model for the behavior of pure fluids at the critical point. Physical Chemistry Chemical Physics : Pccp. PMID 30924824 DOI: 10.1039/C9Cp00602H |
0.743 |
|
| 2018 |
Pallewela GN, Ploetz EA, Smith PE. Experimental Investigation of Triplet Correlation Approximations for Fluid Water. Fluid Phase Equilibria. 470: 38-50. PMID 29915448 DOI: 10.1016/J.Fluid.2017.10.028 |
0.742 |
|
| 2018 |
Naleem N, Bentenitis N, Smith PE. A Kirkwood-Buff derived force field for alkaline earth halide salts. The Journal of Chemical Physics. 148: 222828. PMID 29907021 DOI: 10.1063/1.5019454 |
0.36 |
|
| 2018 |
Schmit JD, Kariyawasam NL, Needham V, Smith PE. SLTCAP: A simple method for calculating the number of ions needed for MD simulation. Journal of Chemical Theory and Computation. PMID 29506385 DOI: 10.1021/Acs.Jctc.7B01254 |
0.362 |
|
| 2017 |
Shimizu S, Smith PE. How Osmolytes Counteract Pressure Denaturation on a Molecular Scale. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 28678423 DOI: 10.1002/Cphc.201700503 |
0.324 |
|
| 2017 |
Ploetz EA, Smith PE. Simulated pressure denaturation thermodynamics of ubiquitin. Biophysical Chemistry. PMID 28576277 DOI: 10.1016/J.Bpc.2017.04.006 |
0.762 |
|
| 2017 |
Naleem N, Ploetz EA, Smith PE. Gaussian and non-Gaussian fluctuations in pure classical fluids The Journal of Chemical Physics. 146: 094509. DOI: 10.1063/1.4977455 |
0.748 |
|
| 2017 |
Ploetz EA, Pallewela GN, Smith PE. Fluctuation solution theory of pure fluids The Journal of Chemical Physics. 146: 094501. DOI: 10.1063/1.4977040 |
0.741 |
|
| 2016 |
Ploetz EA, Rustenburg AS, Geerke DP, Smith PE. To Polarize or Not To Polarize? Charge-On-Spring versus KBFF Models for Water and Methanol Bulk and Vapor-Liquid Interfacial Mixtures. Journal of Chemical Theory and Computation. PMID 27045390 DOI: 10.1021/Acs.Jctc.5B01115 |
0.74 |
|
| 2015 |
Pallewela G, Smith PE. Preferential Solvation in Binary and Ternary Mixtures. The Journal of Physical Chemistry. B. PMID 26619142 DOI: 10.1021/Acs.Jpcb.5B10139 |
0.331 |
|
| 2015 |
Ploetz EA, Smith PE. Particle and Energy Pair and Triplet Correlations in Liquids and Liquid Mixtures from Experiment and Simulation. The Journal of Physical Chemistry. B. 119: 7761-77. PMID 25961333 DOI: 10.1021/Acs.Jpcb.5B00741 |
0.762 |
|
| 2015 |
Ploetz EA, Smith PE. Experimental triplet and quadruplet fluctuation densities and spatial distribution function integrals for liquid mixtures. The Journal of Chemical Physics. 142: 094504. PMID 25747091 DOI: 10.1063/1.4913514 |
0.732 |
|
| 2015 |
Ploetz EA, Karunaweera S, Smith PE. Experimental triplet and quadruplet fluctuation densities and spatial distribution function integrals for pure liquids. The Journal of Chemical Physics. 142: 044502. PMID 25637990 DOI: 10.1063/1.4905562 |
0.753 |
|
| 2014 |
Ploetz EA, Smith PE. Infinitely dilute partial molar properties of proteins from computer simulation. The Journal of Physical Chemistry. B. 118: 12844-54. PMID 25325571 DOI: 10.1021/Jp508632H |
0.76 |
|
| 2013 |
Ploetz EA, Smith PE. Local Fluctuations in Solution: Theory and Applications. Advances in Chemical Physics. 153: 311-372. PMID 24683278 DOI: 10.1002/9781118571767.Ch4 |
0.784 |
|
| 2013 |
Ploetz EA, Smith PE. Infinitely Dilute Partial Molar Properties of Peptides and Proteins from Computer Simulation Biophysical Journal. 104: 510a. DOI: 10.1016/J.Bpj.2012.11.2815 |
0.766 |
|
| 2012 |
Karunaweera S, Gee MB, Weerasinghe S, Smith PE. Theory and Simulation of Multicomponent Osmotic Systems. Journal of Chemical Theory and Computation. 8: 3493-3503. PMID 23329894 DOI: 10.1021/Ct300079V |
0.797 |
|
| 2012 |
Zhang T, Ploetz EA, Nagy M, Doyle SM, Wickner S, Smith PE, Zolkiewski M. Flexible connection of the N-terminal domain in ClpB modulates substrate binding and the aggregate reactivation efficiency Proteins: Structure, Function and Bioinformatics. 80: 2758-2768. PMID 22890624 DOI: 10.1002/Prot.24159 |
0.709 |
|
| 2011 |
Ploetz EA, Smith PE. A Kirkwood-Buff force field for the aromatic amino acids. Physical Chemistry Chemical Physics : Pccp. 13: 18154-67. PMID 21931889 DOI: 10.1039/C1Cp21883B |
0.771 |
|
| 2011 |
Ploetz EA, Smith PE. Local fluctuations in solution mixtures. The Journal of Chemical Physics. 135: 044506. PMID 21806137 DOI: 10.1063/1.3615718 |
0.758 |
|
| 2011 |
Gee MB, Cox NR, Jiao Y, Bentenitis N, Weeerasinghe S, Smith PE. A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides. Journal of Chemical Theory and Computation. 7: 1369-1380. PMID 21789033 DOI: 10.1021/Ct100517Z |
0.793 |
|
| 2011 |
Jiao Y, Smith PE. Fluctuation theory of molecular association and conformational equilibria. The Journal of Chemical Physics. 135: 014502. PMID 21744905 DOI: 10.1063/1.3601342 |
0.585 |
|
| 2010 |
Kang M, Smith PE. A Pairwise Preferential Interaction Model for Understanding Peptide Aggregation. International Journal of Thermophysics. 31: 793-804. PMID 20694045 DOI: 10.1007/S10765-009-0694-Z |
0.59 |
|
| 2010 |
Ploetz EA, Bentenitis N, Smith PE. Kirkwood-Buff integrals for ideal solutions. The Journal of Chemical Physics. 132: 164501. PMID 20441282 DOI: 10.1063/1.3398466 |
0.766 |
|
| 2010 |
Smith PE. The effect of urea on the morphology of NaCl crystals: A combined theoretical and simulation study. Fluid Phase Equilibria. 290: 36-42. PMID 20383314 DOI: 10.1016/J.Fluid.2009.08.006 |
0.334 |
|
| 2010 |
Ploetz EA, Bentenitis N, Smith PE. Developing Force Fields from the Microscopic Structure of Solutions. Fluid Phase Equilibria. 290: 43. PMID 20161692 DOI: 10.1016/J.Fluid.2009.11.023 |
0.777 |
|
| 2009 |
Kang M, Perera A, Smith PE. Comment on "Can existing models quantitatively describe the mixing behavior of acetone with water" [J. Chem. Phys. 130, 124516 (2009)]. The Journal of Chemical Physics. 131: 157101; author reply. PMID 20568888 DOI: 10.1063/1.3248018 |
0.569 |
|
| 2009 |
Gee MB, Smith PE. Kirkwood-Buff theory of molecular and protein association, aggregation, and cellular crowding. The Journal of Chemical Physics. 131: 165101. PMID 19894976 DOI: 10.1063/1.3253299 |
0.794 |
|
| 2009 |
Bentenitis N, Cox NR, Smith PE. A Kirkwood-Buff derived force field for thiols, sulfides, and disulfides. The Journal of Physical Chemistry. B. 113: 12306-15. PMID 19681588 DOI: 10.1021/Jp904806F |
0.379 |
|
| 2009 |
Basel MT, Dani RK, Kang M, Pavlenok M, Chikan V, Smith PE, Niederweis M, Bossmann SH. Direct observation of gold nanoparticle assemblies with the porin MspA on mica. Acs Nano. 3: 462-6. PMID 19236086 DOI: 10.1021/Nn800786P |
0.502 |
|
| 2008 |
Smith PE. On the Kirkwood-Buff inversion procedure. The Journal of Chemical Physics. 129: 124509. PMID 19045038 DOI: 10.1063/1.2982171 |
0.336 |
|
| 2008 |
Chen F, Smith PE. Theory and computer simulation of solute effects on the surface tension of liquids. The Journal of Physical Chemistry. B. 112: 8975-84. PMID 18610955 DOI: 10.1021/Jp711062A |
0.383 |
|
| 2008 |
Kang M, Smith PE. Kirkwood-Buff theory of four and higher component mixtures. The Journal of Chemical Physics. 128: 244511. PMID 18601352 DOI: 10.1063/1.2943318 |
0.599 |
|
| 2008 |
Smith PE, Mazo RM. On the theory of solute solubility in mixed solvents. The Journal of Physical Chemistry. B. 112: 7875-84. PMID 18529024 DOI: 10.1021/Jp712179W |
0.357 |
|
| 2008 |
Dani RK, Kang M, Kalita M, Smith PE, Bossmann SH, Chikan V. MspA Porin-Gold Nanoparticle Assemblies: Enhanced Binding through a Controlled Cysteine Mutation. Nano Letters. 8: 1229-36. PMID 18318505 DOI: 10.1021/Nl072658H |
0.504 |
|
| 2008 |
Pierce V, Kang M, Aburi M, Weerasinghe S, Smith PE. Recent applications of Kirkwood-Buff theory to biological systems. Cell Biochemistry and Biophysics. 50: 1-22. PMID 18043873 DOI: 10.1007/S12013-007-9005-0 |
0.777 |
|
| 2007 |
Chen F, Smith PE. Simulated surface tensions of common water models. The Journal of Chemical Physics. 126: 221101. PMID 17581036 DOI: 10.1063/1.2745718 |
0.306 |
|
| 2007 |
Kang M, Smith PE. Preferential interaction parameters in biological systems by Kirkwood–Buff theory and computer simulation Fluid Phase Equilibria. 256: 14-19. DOI: 10.1016/J.Fluid.2006.11.003 |
0.612 |
|
| 2006 |
Kang M, Smith PE. A Kirkwood-Buff derived force field for amides. Journal of Computational Chemistry. 27: 1477-85. PMID 16823811 DOI: 10.1002/Jcc.20441 |
0.614 |
|
| 2006 |
Smith PE. Chemical potential derivatives and preferential interaction parameters in biological systems from Kirkwood-Buff theory. Biophysical Journal. 91: 849-56. PMID 16679363 DOI: 10.1529/Biophysj.105.078790 |
0.361 |
|
| 2006 |
Smith PE. Equilibrium dialysis data and the relationships between preferential interaction parameters for biological systems in terms of Kirkwood-Buff integrals. The Journal of Physical Chemistry. B. 110: 2862-8. PMID 16471896 DOI: 10.1021/Jp056100E |
0.35 |
|
| 2006 |
Cook GA, Pajewski R, Aburi M, Smith PE, Prakash O, Tomich JM, Gokel GW. NMR structure and dynamic studies of an anion-binding, channel-forming heptapeptide. Journal of the American Chemical Society. 128: 1633-8. PMID 16448136 DOI: 10.1021/Ja055887J |
0.776 |
|
| 2005 |
Weerasinghe S, Smith PE. A Kirkwood-Buff derived force field for methanol and aqueous methanol solutions. The Journal of Physical Chemistry. B. 109: 15080-6. PMID 16852908 DOI: 10.1021/Jp051773I |
0.379 |
|
| 2004 |
Weerasinghe S, Smith PE. A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions. The Journal of Chemical Physics. 121: 2180-6. PMID 15260772 DOI: 10.1063/1.1768938 |
0.387 |
|
| 2004 |
Aburi M, Smith PE. Modeling and simulation of the human delta opioid receptor. Protein Science : a Publication of the Protein Society. 13: 1997-2008. PMID 15238638 DOI: 10.1110/Ps.04720304 |
0.761 |
|
| 2004 |
Smith PE. Cosolvent interactions with biomolecules: Relating computer simulation data to experimental thermodynamic data Journal of Physical Chemistry B. 108: 18716-18724. DOI: 10.1021/Jp0474879 |
0.41 |
|
| 2004 |
Smith PE. Local chemical potential equalization model for cosolvent effects on biomolecular equilibria Journal of Physical Chemistry B. 108: 16271-16278. DOI: 10.1021/Jp046973T |
0.383 |
|
| 2004 |
Aburi M, Smith PE. A Combined Simulation and Kirkwood−Buff Approach to Quantify Cosolvent Effects on the Conformational Preferences of Peptides in Solution Journal of Physical Chemistry B. 108: 7382-7388. DOI: 10.1021/Jp036582Z |
0.806 |
|
| 2003 |
Lei H, Smith PE. The role of the unfolded state in hairpin stability. Biophysical Journal. 85: 3513-20. PMID 14645046 DOI: 10.1016/S0006-3495(03)74771-7 |
0.556 |
|
| 2003 |
Weerasinghe S, Smith PE. A Kirkwood–Buff derived force field for sodium chloride in water Journal of Chemical Physics. 119: 11342-11349. DOI: 10.1063/1.1622372 |
0.379 |
|
| 2003 |
Weerasinghe S, Smith PE. Kirkwood–Buff derived force field for mixtures of acetone and water Journal of Chemical Physics. 118: 10663-10670. DOI: 10.1063/1.1574773 |
0.406 |
|
| 2003 |
Weerasinghe S, Smith PE. Cavity formation and preferential interactions in urea solutions: Dependence on urea aggregation Journal of Chemical Physics. 118: 5901-5910. DOI: 10.1063/1.1557431 |
0.37 |
|
| 2003 |
Lei H, Smith PE. The Effects of Internal Water Molecules on the Structure and Dynamics of Chymotrypsin Inhibitor 2 The Journal of Physical Chemistry B. 107: 1395-1402. DOI: 10.1021/Jp0223105 |
0.575 |
|
| 2003 |
Weerasinghe S, Smith PE. A Kirkwood−Buff Derived Force Field for Mixtures of Urea and Water Journal of Physical Chemistry B. 107: 3891-3898. DOI: 10.1021/Jp022049S |
0.385 |
|
| 2002 |
Aburi M, Smith PE. A conformational analysis of leucine enkephalin as a function of pH. Biopolymers. 64: 177-88. PMID 12115135 DOI: 10.1002/Bip.10158 |
0.779 |
|
| 2002 |
and RC, Smith PE. Molecular Association in Solution: A Kirkwood−Buff Analysis of Sodium Chloride, Ammonium Sulfate, Guanidinium Chloride, Urea, and 2,2,2-Trifluoroethanol in Water Journal of Physical Chemistry B. 106: 1491-1500. DOI: 10.1021/Jp011462H |
0.321 |
|
| 2001 |
Chitra R, Smith PE. A comparison of the properties of 2,2,2-trifluoroethanol and 2,2,2-trifluoroethanol/water mixtures using different force fields Journal of Chemical Physics. 115: 5521-5530. DOI: 10.1063/1.1396676 |
0.381 |
|
| 2001 |
Chitra R, Smith PE. Properties of 2,2,2-trifluoroethanol and water mixtures Journal of Chemical Physics. 114: 426-435. DOI: 10.1063/1.1330577 |
0.382 |
|
| 2001 |
and RC, Smith PE. Preferential Interactions of Cosolvents with Hydrophobic Solutes Journal of Physical Chemistry B. 105: 11513-11522. DOI: 10.1021/Jp012354Y |
0.406 |
|
| 2000 |
Makarov VA, Andrews BK, Smith PE, Pettitt BM. Residence times of water molecules in the hydration sites of myoglobin. Biophysical Journal. 79: 2966-74. PMID 11106604 DOI: 10.1016/S0006-3495(00)76533-7 |
0.518 |
|
| 2000 |
Smith PE, Tanner JJ. Conformations of nicotinamide adenine dinucleotide (NAD(+)) in various environments. Journal of Molecular Recognition : Jmr. 13: 27-34. PMID 10679894 DOI: 10.1002/(Sici)1099-1352(200001/02)13:1<27::Aid-Jmr483>3.0.Co;2-8 |
0.372 |
|
| 2000 |
and RC, Smith PE. Molecular Dynamics Simulations of the Properties of Cosolvent Solutions Journal of Physical Chemistry B. 104: 5854-5864. DOI: 10.1021/Jp000558T |
0.406 |
|
| 1999 |
Prabhu NV, Perkyns JS, Blatt HD, Smith PE, Pettitt BM. Comparison of the potentials of mean force for alanine tetrapeptide between integral equation theory and simulation. Biophysical Chemistry. 78: 113-26. PMID 10343385 DOI: 10.1016/S0301-4622(99)00014-9 |
0.586 |
|
| 1999 |
Smith PE. The Alanine Dipeptide Free Energy Surface In Solution Journal of Chemical Physics. 111: 5568-5579. DOI: 10.1063/1.479860 |
0.404 |
|
| 1999 |
Smith PE. Computer Simulation of Cosolvent Effects on Hydrophobic Hydration Journal of Physical Chemistry B. 103: 525-534. DOI: 10.1021/Jp983303C |
0.408 |
|
| 1999 |
Smith PE. Molecular Dynamics Simulations of NAD+in Solution Journal of the American Chemical Society. 121: 8637-8644. DOI: 10.1021/Ja991624B |
0.392 |
|
| 1998 |
Swint-Kruse L, Matthews KS, Smith PE, Pettitt BM. Comparison of simulated and experimentally determined dynamics for a variant of the Lacl DNA-binding domain, Nlac-P. Biophysical Journal. 74: 413-21. PMID 9449341 DOI: 10.1016/S0006-3495(98)77798-7 |
0.54 |
|
| 1997 |
Smith PE, Blatt HD, Pettitt BM. A simple two-dimensional representation for the common secondary structural elements of polypeptides and proteins. Proteins. 27: 227-34. PMID 9061787 DOI: 10.1002/(Sici)1097-0134(19970201)27:2<227::Aid-Prot9>3.0.Co;2-C |
0.523 |
|
| 1997 |
Blatt HD, Smith PE, Pettitt B. Protonation Effects On The Equilibrium And Dynamical Properties Of The Alanine Tetrapeptide Journal of Physical Chemistry B. 101: 7628-7634. DOI: 10.1021/Jp971333U |
0.324 |
|
| 1997 |
Smith PE, Blatt HD, Pettitt BM. On the Presence of Rotational Ewald Artifacts in the Equilibrium and Dynamical Properties of a Zwitterionic Tetrapeptide in Aqueous Solution The Journal of Physical Chemistry B. 101: 3886-3890. DOI: 10.1021/Jp9637643 |
0.577 |
|
| 1997 |
Smith PE, Blatt HD, Pettitt BM. Environmentally dependent conformational preferences of peptides Journal of the American Chemical Society. 119: 8714-8715. DOI: 10.1021/Ja963752V |
0.503 |
|
| 1996 |
Smith PE, Pettitt BM. Ewald artifacts in liquid state molecular dynamics simulations The Journal of Chemical Physics. 105: 4289-4293. DOI: 10.1063/1.472246 |
0.579 |
|
| 1995 |
Weerasinghe S, Smith PE, Pettitt BM. Structure and stability of a model pyrimidine-purine-purine DNA triple helix with a GC.T mismatch by simulation. Biochemistry. 34: 16269-78. PMID 8845351 DOI: 10.1021/Bi00050A006 |
0.535 |
|
| 1995 |
Yang L, Weerasinghe S, Smith PE, Pettitt BM. Dielectric response of triplex DNA in ionic solution from simulations. Biophysical Journal. 69: 1519-27. PMID 8534822 DOI: 10.1016/S0006-3495(95)80022-6 |
0.558 |
|
| 1995 |
Smith PE, van Schaik RC, Szyperski T, Wüthrich K, van Gunsteren WF. Internal mobility of the basic pancreatic trypsin inhibitor in solution: a comparison of NMR spin relaxation measurements and molecular dynamics simulations. Journal of Molecular Biology. 246: 356-65. PMID 7532721 DOI: 10.1006/Jmbi.1994.0090 |
0.508 |
|
| 1995 |
Smith PE, van Gunsteren WF. Reaction field effects on the simulated properties of liquid water Molecular Simulation. 15: 233-245. DOI: 10.1080/08927029508022337 |
0.508 |
|
| 1995 |
Tironi IG, Sperb R, Smith PE, van Gunsteren WF. A generalized reaction field method for molecular dynamics simulations The Journal of Chemical Physics. 102: 5451-5459. DOI: 10.1063/1.469273 |
0.57 |
|
| 1995 |
Weerasinghe S, Smith PE, Mohan V, Cheng Y, Pettitt BM. Nanosecond Dynamics and Structure of a Model DNA Triple Helix in Saltwater Solution Journal of the American Chemical Society. 117: 2147-2158. DOI: 10.1021/Ja00113A004 |
0.528 |
|
| 1995 |
Smith PE, Pettitt BM. Efficient Ewald electrostatic calculations for large systems Computer Physics Communications. 91: 339-344. DOI: 10.1016/0010-4655(95)00058-N |
0.529 |
|
| 1995 |
van Gunsteren WF, Hünenberger PH, Mark AE, Smith PE, Tironi IG. Computer simulation of protein motion Computer Physics Communications. 91: 305-319. DOI: 10.1016/0010-4655(95)00055-K |
0.499 |
|
| 1994 |
Smith PE, van Gunsteren WF. Translational and rotational diffusion of proteins. Journal of Molecular Biology. 236: 629-36. PMID 7508990 DOI: 10.1006/Jmbi.1994.1172 |
0.496 |
|
| 1994 |
Smith PE, Gunsteren WFv. Predictions of free energy differences from a single simulation of the initial state The Journal of Chemical Physics. 100: 577-585. DOI: 10.1063/1.466975 |
0.322 |
|
| 1994 |
Smith PE, van Gunsteren WF. Consistent dielectric properties of the simple point charge and extended simple point charge water models at 277 and 300 K The Journal of Chemical Physics. 100: 3169-3174. DOI: 10.1063/1.466407 |
0.476 |
|
| 1994 |
Mark AE, van Helden SP, Smith PE, Janssen LHM, van Gunsteren WF. Convergence Properties of Free Energy Calculations: .alpha.-Cyclodextrin Complexes as a Case Study Journal of the American Chemical Society. 116: 6293-6302. DOI: 10.1021/Ja00093A032 |
0.324 |
|
| 1994 |
Smith PE, van Gunsteren WF. When Are Free Energy Components Meaningful? The Journal of Physical Chemistry. 98: 13735-13740. DOI: 10.1021/J100102A046 |
0.43 |
|
| 1994 |
Smith PE, Pettitt BM. Modeling Solvent in Biomolecular Systems The Journal of Physical Chemistry. 98: 9700-9711. DOI: 10.1021/J100090A002 |
0.494 |
|
| 1993 |
Tanner JJ, Smith PE, Krause KL. Molecular dynamics simulations and rigid body (TLS) analysis of aspartate carbamoyltransferase: evidence for an uncoupled R state. Protein Science : a Publication of the Protein Society. 2: 927-35. PMID 8318897 DOI: 10.1002/Pro.5560020606 |
0.315 |
|
| 1993 |
Mohan V, Smith PE, Pettitt BM. Evidence for a new spine of hydration: solvation of DNA triple helixes Journal of the American Chemical Society. 115: 9297-9298. DOI: 10.1021/Ja00073A059 |
0.467 |
|
| 1993 |
Smith PE, Marlow GE, Pettitt BM. Peptides in ionic solutions: a simulation study of a bis(penicillamine) enkephalin in sodium acetate solution Journal of the American Chemical Society. 115: 7493-7498. DOI: 10.1021/Ja00069A057 |
0.561 |
|
| 1993 |
Mohan V, Smith PE, Pettitt BM. Molecular dynamics simulation of ions and water around triplex DNA The Journal of Physical Chemistry. 97: 12984-12990. DOI: 10.1021/J100151A055 |
0.525 |
|
| 1993 |
Smith PE, Pettitt BM, Karplus M. Stochastic dynamics simulations of the alanine dipeptide using a solvent-modified potential energy surface The Journal of Physical Chemistry. 97: 6907-6913. DOI: 10.1021/J100128A027 |
0.628 |
|
| 1993 |
Smith PE, Brunne RM, Mark AE, Gunsteren WFV. Dielectric properties of trypsin inhibitor and lysozyme calculated from molecular dynamics simulations The Journal of Physical Chemistry. 97: 2009-2014. DOI: 10.1021/J100111A046 |
0.364 |
|
| 1993 |
Smith PE, van Gunsteren WF. The viscosity of SPC and SPC/E water at 277 and 300 K Chemical Physics Letters. 215: 315-318. DOI: 10.1016/0009-2614(93)85720-9 |
0.483 |
|
| 1992 |
O'Connor SD, Smith PE, al-Obeidi F, Pettitt BM. Quenched molecular dynamics simulations of tuftsin and proposed cyclic analogues. Journal of Medicinal Chemistry. 35: 2870-81. PMID 1495018 DOI: 10.1021/Jm00093A021 |
0.571 |
|
| 1992 |
Smith PE, Pettitt BM. Amino acid side-chain populations in aqueous and saline solution: Bis- penicillamine enkephalin Biopolymers. 32: 1623-1629. PMID 1472647 DOI: 10.1002/Bip.360321205 |
0.579 |
|
| 1991 |
Abraham RJ, Grant GH, Haworth IS, Smith PE. Charge calculations in molecular mechanics. Part 8 Partial atomic charges from classical calculations Journal of Computer-Aided Molecular Design. 5: 21-39. PMID 2072123 DOI: 10.1007/Bf00173468 |
0.667 |
|
| 1991 |
Abraham RJ, Medforth CJ, Smith PE. Conformational analysis. Part 16. Conformational free energies in substituted piperidines and piperidinium salts. Journal of Computer-Aided Molecular Design. 5: 205-12. PMID 1919617 DOI: 10.1007/Bf00124339 |
0.549 |
|
| 1991 |
Smith PE, al-Obeidi F, Pettitt BM. Aspects of the design of conformationally constrained peptides. Methods in Enzymology. 202: 411-36. PMID 1664477 DOI: 10.1016/0076-6879(91)02021-Z |
0.561 |
|
| 1991 |
Smith PE, Pettitt BM. Peptides in ionic solutions: A comparison of the Ewald and switching function techniques The Journal of Chemical Physics. 95: 8430-8441. DOI: 10.1063/1.461272 |
0.573 |
|
| 1991 |
Smith PE, Pettitt BM. Effects of salt on the structure and dynamics of the bis(penicillamine) enkephalin zwitterion: a simulation study Journal of the American Chemical Society. 113: 6029-6037. DOI: 10.1021/Ja00016A015 |
0.534 |
|
| 1991 |
Smith PE, Dang LX, Pettitt BM. Simulation of the structure and dynamics of the bis(penicillamine) enkephalin zwitterion Journal of the American Chemical Society. 113: 67-73. DOI: 10.1021/Ja00001A013 |
0.524 |
|
| 1989 |
Abraham RJ, Smith PE. Charge calculations in molecular mechanics 7: application to polar pi systems incorporating nitro, cyano, amino, C=S and thio substituents. Journal of Computer-Aided Molecular Design. 3: 175-87. PMID 2778459 DOI: 10.1007/Bf01557727 |
0.51 |
|
| 1989 |
Abraham RJ, Chadwick DJ, Smith PE, Sancassan F. Conformational analysis. Part 14. A lanthanide-induced shift n.m.r. analysis of indan-1-one and norcamphor Journal of the Chemical Society-Perkin Transactions 1. 1377-1384. DOI: 10.1039/P29890001377 |
0.536 |
|
| 1988 |
Abraham RJ, Smith PE. Charge calculations in molecular mechanics 6: the calculation of partial atomic charges in nucleic acid bases and the electrostatic contribution to DNA base pairing. Nucleic Acids Research. 16: 2639-57. PMID 3362677 DOI: 10.1093/Nar/16.6.2639 |
0.505 |
|
| 1988 |
Abraham RJ, Smith PE. Charge calculations in molecular mechanics IV: A general method for conjugated systems Journal of Computational Chemistry. 9: 288-297. DOI: 10.1002/Jcc.540090403 |
0.515 |
|
| 1987 |
Abraham RJ, Smith PE, Deleuze C, Gatto VL. Conformational analysis part. 8—A lanthanide-induced shift NMR investigation of the conformation of amiodarone derivatives† Magnetic Resonance in Chemistry. 25: 147-153. DOI: 10.1002/Mrc.1260250212 |
0.542 |
|
| Show low-probability matches. |
