フォロー
Olgun Guvench
Olgun Guvench
Associate Professor, University of New England School of Pharmacy
確認したメール アドレス: une.edu - ホームページ
タイトル
引用先
引用先
CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields
K Vanommeslaeghe, E Hatcher, C Acharya, S Kundu, S Zhong, J Shim, ...
Journal of computational chemistry 31 (4), 671-690, 2010
45382010
CHARMM additive all-atom force field for glycosidic linkages between hexopyranoses
O Guvench, E Hatcher, RM Venable, RW Pastor, AD MacKerell Jr
Journal of chemical theory and computation 5 (9), 2353-2370, 2009
5522009
Additive empirical force field for hexopyranose monosaccharides
O Guvench, SN Greene, G Kamath, JW Brady, RM Venable, RW Pastor, ...
Journal of computational chemistry 29 (15), 2543-2564, 2008
5112008
CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate–protein modeling
O Guvench, SS Mallajosyula, EP Raman, E Hatcher, K Vanommeslaeghe, ...
Journal of chemical theory and computation 7 (10), 3162-3180, 2011
4932011
Comparison of protein force fields for molecular dynamics simulations
O Guvench, AD MacKerell
Molecular modeling of proteins, 63-88, 2008
2492008
Computational fragment-based binding site identification by ligand competitive saturation
O Guvench, AD MacKerell Jr
PLoS computational biology 5 (7), e1000435, 2009
2172009
Current status of protein force fields for molecular dynamics simulations
PEM Lopes, O Guvench, AD MacKerell
Molecular modeling of proteins, 47-71, 2015
1762015
CHARMM additive all-atom force field for acyclic polyalcohols, acyclic carbohydrates, and inositol
ER Hatcher, O Guvench, AD MacKerell Jr
Journal of chemical theory and computation 5 (5), 1315-1327, 2009
1692009
CHARMM additive all-atom force field for glycosidic linkages in carbohydrates involving furanoses
EP Raman, O Guvench, AD MacKerell Jr
The Journal of Physical Chemistry B 114 (40), 12981-12994, 2010
1672010
CHARMM additive all-atom force field for aldopentofuranoses, methyl-aldopentofuranosides, and fructofuranose
E Hatcher, O Guvench, AD MacKerell Jr
The Journal of Physical Chemistry B 113 (37), 12466-12476, 2009
1332009
Molecular mechanics
K Vanommeslaeghe, O Guvench
Current pharmaceutical design 20 (20), 3281-3292, 2014
1232014
Automated conformational energy fitting for force-field development
O Guvench, AD MacKerell
Journal of molecular modeling 14 (8), 667-679, 2008
1162008
CHARMM additive all-atom force field for phosphate and sulfate linked to carbohydrates
SS Mallajosyula, O Guvench, E Hatcher, AD MacKerell Jr
Journal of chemical theory and computation 8 (2), 759-776, 2012
1122012
Reproducing crystal binding modes of ligand functional groups using Site-Identification by Ligand Competitive Saturation (SILCS) simulations
EP Raman, W Yu, O Guvench, AD MacKerell Jr
Journal of chemical information and modeling 51 (4), 877-896, 2011
1112011
Computational evaluation of protein–small molecule binding
O Guvench, AD MacKerell Jr
Current opinion in structural biology 19 (1), 56-61, 2009
892009
Tryptophan side chain electrostatic interactions determine edge-to-face vs parallel-displaced tryptophan side chain geometries in the designed β-hairpin “trpzip2”
O Guvench, CL Brooks
Journal of the American Chemical Society 127 (13), 4668-4674, 2005
852005
Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface
X He, O Guvench, AD MacKerell Jr, ML Klein
The Journal of Physical Chemistry B 114 (30), 9787-9794, 2010
602010
Targeting Protein Tyrosine Phosphatase SHP2 for the Treatment of PTPN11-Associated MalignanciesIdentification of a Novel SHP2 Inhibitor
B Yu, W Liu, WM Yu, ML Loh, S Alter, O Guvench, AD MacKerell, LD Tang, ...
Molecular cancer therapeutics 12 (9), 1738-1748, 2013
532013
Balancing target flexibility and target denaturation in computational fragment‐based inhibitor discovery
TJ Foster, AD MacKerell Jr, O Guvench
Journal of computational chemistry 33 (23), 1880-1891, 2012
462012
Identification of small molecular weight inhibitors of Src homology 2 domain-containing tyrosine phosphatase 2 (SHP-2) via in silico database screening combined with …
WM Yu, O Guvench, AD MacKerell Jr, CK Qu
Journal of medicinal chemistry 51 (23), 7396-7404, 2008
462008
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