Year |
Citation |
Score |
2022 |
Wickstrom L, Gallicchio E, Chen L, Kurtzman T, Deng N. Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model. Physical Chemistry Chemical Physics : Pccp. PMID 35212338 DOI: 10.1039/d1cp05075c |
0.361 |
|
2021 |
Chen L, Cruz A, Roe DR, Simmonett AC, Wickstrom L, Deng N, Kurtzman T. Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory. Journal of Chemical Theory and Computation. PMID 33830762 DOI: 10.1021/acs.jctc.0c01185 |
0.7 |
|
2020 |
Tse C, Wickstrom L, Kvaratskhelia M, Gallicchio E, Levy R, Deng N. Exploring the Free-Energy Landscape and Thermodynamics of Protein-Protein Association. Biophysical Journal. PMID 32877664 DOI: 10.1016/J.Bpj.2020.08.005 |
0.42 |
|
2020 |
Cruz J, Wickstrom L, Yang D, Gallicchio E, Deng N. Combining Alchemical Transformation with Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites. Journal of Chemical Theory and Computation. PMID 32101691 DOI: 10.1021/Acs.Jctc.9B01119 |
0.374 |
|
2019 |
Pal RK, Gadhiya S, Ramsey S, Cordone P, Wickstrom L, Harding WW, Kurtzman T, Gallicchio E. Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexes. Plos One. 14: e0222902. PMID 31568493 DOI: 10.1371/Journal.Pone.0222902 |
0.422 |
|
2019 |
He P, Sarkar S, Gallicchio E, Kurtzman T, Wickstrom L. The Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin. The Journal of Physical Chemistry. B. PMID 31509409 DOI: 10.1021/Acs.Jpcb.9B07028 |
0.452 |
|
2019 |
Deng N, Xia J, Wickstrom L, Lin C, Wang K, He P, Yin Y, Yang D. Ligand Selectivity in the Recognition of Protoberberine Alkaloids by Hybrid-2 Human Telomeric G-Quadruplex: Binding Free Energy Calculation, Fluorescence Binding, and NMR Experiments. Molecules (Basel, Switzerland). 24. PMID 31010072 DOI: 10.3390/Molecules24081574 |
0.393 |
|
2017 |
Deng N, Wickstrom L, Cieplak P, Lin C, Yang D. Resolving the Ligand Binding Specificity in C-MYC G-Quadruplex DNA: Absolute Binding Free Energy Calculations and SPR Experiment. The Journal of Physical Chemistry. B. PMID 29086571 DOI: 10.1021/Acs.Jpcb.7B09406 |
0.326 |
|
2016 |
Pal RK, Haider K, Kaur D, Flynn W, Xia J, Levy RM, Taran T, Wickstrom L, Kurtzman T, Gallicchio E. A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge. Journal of Computer-Aided Molecular Design. PMID 27696239 DOI: 10.1007/S10822-016-9956-6 |
0.451 |
|
2016 |
Haider K, Wickstrom L, Ramsey S, Gilson MK, Kurtzman T. Enthalpic Breakdown of Water Structure on Protein Active-Site Surfaces. The Journal of Physical Chemistry. B. 120: 8743-56. PMID 27169482 DOI: 10.1021/Acs.Jpcb.6B01094 |
0.337 |
|
2016 |
Wickstrom L, Deng N, He P, Mentes A, Nguyen C, Gilson MK, Kurtzman T, Gallicchio E, Levy RM. Parameterization of an effective potential for protein-ligand binding from host-guest affinity data. Journal of Molecular Recognition : Jmr. 29: 10-21. PMID 26256816 DOI: 10.1002/Jmr.2489 |
0.429 |
|
2015 |
Maier JA, Martinez C, Kasavajhala K, Wickstrom L, Hauser KE, Simmerling C. ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB. Journal of Chemical Theory and Computation. 11: 3696-713. PMID 26574453 DOI: 10.1021/Acs.Jctc.5B00255 |
0.706 |
|
2015 |
Deng N, Forli S, He P, Perryman A, Wickstrom L, Vijayan RS, Tiefenbrunn T, Stout D, Gallicchio E, Olson AJ, Levy RM. Distinguishing binders from false positives by free energy calculations: fragment screening against the flap site of HIV protease. The Journal of Physical Chemistry. B. 119: 976-88. PMID 25189630 DOI: 10.1021/Jp506376Z |
0.415 |
|
2014 |
Gallicchio E, Deng N, He P, Wickstrom L, Perryman AL, Santiago DN, Forli S, Olson AJ, Levy RM. Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge. Journal of Computer-Aided Molecular Design. 28: 475-90. PMID 24504704 DOI: 10.1007/S10822-014-9711-9 |
0.455 |
|
2013 |
Wickstrom L, He P, Gallicchio E, Levy RM. Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process. Journal of Chemical Theory and Computation. 9: 3136-3150. PMID 25147485 DOI: 10.1021/Ct400003R |
0.467 |
|
2012 |
Wickstrom L, Gallicchio E, Levy RM. The linear interaction energy method for the prediction of protein stability changes upon mutation. Proteins. 80: 111-25. PMID 22038697 DOI: 10.1002/Prot.23168 |
0.347 |
|
2011 |
Shang Y, Nguyen H, Wickstrom L, Okur A, Simmerling C. Improving the description of salt bridge strength and geometry in a Generalized Born model. Journal of Molecular Graphics & Modelling. 29: 676-84. PMID 21168352 DOI: 10.1016/J.Jmgm.2010.11.013 |
0.748 |
|
2009 |
Wickstrom L, Okur A, Simmerling C. Evaluating the performance of the ff99SB force field based on NMR scalar coupling data. Biophysical Journal. 97: 853-6. PMID 19651043 DOI: 10.1016/J.Bpj.2009.04.063 |
0.719 |
|
2008 |
Okur A, Wickstrom L, Simmerling C. Evaluation of Salt Bridge Structure and Energetics in Peptides Using Explicit, Implicit, and Hybrid Solvation Models. Journal of Chemical Theory and Computation. 4: 488-98. PMID 26620789 DOI: 10.1021/Ct7002308 |
0.76 |
|
2007 |
Wickstrom L, Bi Y, Hornak V, Raleigh DP, Simmerling C. Reconciling the solution and X-ray structures of the villin headpiece helical subdomain: molecular dynamics simulations and double mutant cycles reveal a stabilizing cation-pi interaction. Biochemistry. 46: 3624-34. PMID 17338549 DOI: 10.1021/Bi061785+ |
0.669 |
|
2007 |
Roe DR, Okur A, Wickstrom L, Hornak V, Simmerling C. Secondary structure bias in generalized Born solvent models: comparison of conformational ensembles and free energy of solvent polarization from explicit and implicit solvation. The Journal of Physical Chemistry. B. 111: 1846-57. PMID 17256983 DOI: 10.1021/Jp066831U |
0.735 |
|
2006 |
Okur A, Wickstrom L, Layten M, Geney R, Song K, Hornak V, Simmerling C. Improved Efficiency of Replica Exchange Simulations through Use of a Hybrid Explicit/Implicit Solvation Model. Journal of Chemical Theory and Computation. 2: 420-33. PMID 26626529 DOI: 10.1021/Ct050196Z |
0.76 |
|
2006 |
Wickstrom L, Okur A, Song K, Hornak V, Raleigh DP, Simmerling CL. The unfolded state of the villin headpiece helical subdomain: computational studies of the role of locally stabilized structure. Journal of Molecular Biology. 360: 1094-107. PMID 16797585 DOI: 10.1016/J.Jmb.2006.04.070 |
0.72 |
|
Low-probability matches (unlikely to be authored by this person) |
2018 |
Gadhiya S, Cordone P, Pal RK, Gallicchio E, Wickstrom L, Kurtzman T, Ramsey S, Harding WW. New Dopamine D3-Selective Receptor Ligands Containing a 6-Methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol Motif. Acs Medicinal Chemistry Letters. 9: 990-995. PMID 30344905 DOI: 10.1021/Acsmedchemlett.8B00229 |
0.297 |
|
2016 |
Pal RK, Haider K, Kaur D, Flynn W, Xia J, Levy RM, Taran T, Wickstrom L, Kurtzman T, Gallicchio E. Erratum to: A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge. Journal of Computer-Aided Molecular Design. PMID 27815770 DOI: 10.1007/s10822-016-9987-z |
0.213 |
|
2015 |
Wickstrom L, Deng N, He P, Mentes A, Nguyen C, Gilson MK, Kurtzman T, Gallicchio E, Levy RM. Parameterization of an effective potential for protein-ligand binding from host-guest affinity data Journal of Molecular Recognition. DOI: 10.1002/jmr.2489 |
0.132 |
|
1990 |
Wickstrom LH. A new look at Trenton (Ordovician) structure in northwestern Ohio Northeastern Geology. 12: 103-113. |
0.117 |
|
2006 |
Wickstrom L, Barnes D. New basins eyed for CO2 injection Hart's E and P. |
0.072 |
|
1984 |
Thalen A, Wickstrom LI. Synthesis and structure elucidation of 6α- and 6β-hydroxylated budesonide and related corticosteroids Acta Pharmaceutica Suecica. 21: 145-162. |
0.066 |
|
1995 |
Hoffmann NG, Olofsson O, Salen B, Wickstrom L. Prevalence of abuse and dependency in chronic pain patients International Journal of the Addictions. 30: 919-927. PMID 7558484 DOI: 10.3109/10826089509055820 |
0.036 |
|
1982 |
Wickstrom LL. GRAIN BINS - STATIC PRESSURES DUE TO NONSYMMETRICAL CLEANOUT Paper - American Society of Agricultural Engineers. |
0.028 |
|
1962 |
WICKSTROM L, HAHN N. beta-Phenylisoprophlhydrazine (Catran) in schizophrenia Nordisk Medicin. 68: 1165-1167. PMID 14000469 |
0.013 |
|
1997 |
Wickstrom LH, Keith BD. Historical development of the Lima-Indiana oil and gas trend: From boom to bust Northeastern Geology and Environmental Sciences. 19: 39-47. |
0.01 |
|
1982 |
Wickstrom LL. ABC HYDRAULIC SWEEP AUGER Paper - American Society of Agricultural Engineers. |
0.01 |
|
1964 |
WICKSTROM L, PETTERSSON K. SALMONELLAS IN MEAT Lancet. 13: 999-1000. PMID 14201673 |
0.01 |
|
1961 |
WICKSTROM L. Experiences in the 1 to 2 year treatment of chronic psychiatric patients with MAO inhibitors Svenska LäKartidningen. 58: 664-668. PMID 13785006 |
0.01 |
|
1960 |
WICKSTROM L. Trial treatment with Catran in chronic mental patients. Preliminary report Svenska LäKartidningen. 57: 3374-3378. PMID 13785007 |
0.01 |
|
Hide low-probability matches. |