Tyler Day
Tyler Day
Verifierad e-postadress på schrodinger.com
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Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
GM Sastry, M Adzhigirey, T Day, R Annabhimoju, W Sherman
Journal of computer-aided molecular design 27 (3), 221-234, 2013
19252013
Novel procedure for modeling ligand/receptor induced fit effects
W Sherman, T Day, MP Jacobson, RA Friesner, R Farid
Journal of medicinal chemistry 49 (2), 534-553, 2006
14012006
A hierarchical approach to all‐atom protein loop prediction
MP Jacobson, DL Pincus, CS Rapp, TJF Day, B Honig, DE Shaw, ...
Proteins: Structure, Function, and Bioinformatics 55 (2), 351-367, 2004
12712004
New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies
R Farid, T Day, RA Friesner, RA Pearlstein
Bioorganic & medicinal chemistry 14 (9), 3160-3173, 2006
3102006
A second generation multistate empirical valence bond model for proton transport in aqueous systems
TJF Day, AV Soudackov, M Čuma, UW Schmitt, GA Voth
The Journal of chemical physics 117 (12), 5839-5849, 2002
2982002
The hydrated proton at the water liquid/vapor interface
MK Petersen, SS Iyengar, TJF Day, GA Voth
The Journal of Physical Chemistry B 108 (39), 14804-14806, 2004
2842004
The mechanism of hydrated proton transport in water
TJF Day, UW Schmitt, GA Voth
Journal of the American Chemical Society 122 (48), 12027-12028, 2000
1902000
The properties of ion-water clusters. I. The protonated 21-water cluster
SS Iyengar, MK Petersen, TJF Day, CJ Burnham, VE Teige, GA Voth
The Journal of chemical physics 123 (8), 084309, 2005
1832005
Docking covalent inhibitors: a parameter free approach to pose prediction and scoring
K Zhu, KW Borrelli, JR Greenwood, T Day, R Abel, RS Farid, E Harder
Journal of chemical information and modeling 54 (7), 1932-1940, 2014
1622014
On the amphiphilic behavior of the hydrated proton: an ab initio molecular dynamics study
SS Iyengar, TJF Day, GA Voth
International Journal of Mass Spectrometry 241 (2-3), 197-204, 2005
1072005
The properties of ion-water clusters. II. Solvation structures of , , and clusters as a function of temperature
CJ Burnham, MK Petersen, TJF Day, SS Iyengar, GA Voth
The Journal of chemical physics 124 (2), 024327, 2006
1002006
Antibody structure determination using a combination of homology modeling, energy‐based refinement, and loop prediction
K Zhu, T Day, D Warshaviak, C Murrett, R Friesner, D Pearlman
Proteins: Structure, Function, and Bioinformatics 82 (8), 1646-1655, 2014
992014
Ion solvation dynamics in water–methanol and water–dimethylsulfoxide mixtures
TJF Day, GN Patey
The Journal of chemical physics 110 (22), 10937-10944, 1999
831999
Theory of ion solvation dynamics in mixed dipolar solvents
A Yoshimori, TJF Day, GN Patey
The Journal of chemical physics 109 (8), 3222-3231, 1998
541998
Ion solvation dynamics in binary mixtures
TJF Day, GN Patey
The Journal of chemical physics 106 (7), 2782-2791, 1997
511997
Improving accuracy, diversity, and speed with prime macrocycle conformational sampling
D Sindhikara, SA Spronk, T Day, K Borrelli, DL Cheney, SL Posy
Journal of Chemical Information and Modeling 57 (8), 1881-1894, 2017
462017
An investigation of dynamical density functional theory for solvation in simple mixtures
A Yoshimori, TJF Day, GN Patey
The Journal of chemical physics 108 (15), 6378-6386, 1998
451998
Ab initio structure prediction of the antibody hypervariable H3 loop
K Zhu, T Day
Proteins: Structure, Function, and Bioinformatics 81 (6), 1081-1089, 2013
272013
qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps
GC Van Zundert, BM Hudson, SHP de Oliveira, DA Keedy, R Fonseca, ...
Journal of medicinal chemistry 61 (24), 11183-11198, 2018
212018
AggScore: Prediction of aggregation‐prone regions in proteins based on the distribution of surface patches
K Sankar, SR Krystek Jr, SM Carl, T Day, JKX Maier
Proteins: Structure, Function, and Bioinformatics 86 (11), 1147-1156, 2018
192018
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Artiklar 1–20