Detalhe da pesquisa
1.
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.
J Chem Inf Model
; 63(10): 3171-3185, 2023 05 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37167486
2.
Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery.
J Chem Inf Model
; 63(6): 1656-1667, 2023 03 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36897766
3.
Epik: pKa and Protonation State Prediction through Machine Learning.
J Chem Theory Comput
; 19(8): 2380-2388, 2023 Apr 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-37023332
4.
Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors.
ACS Bio Med Chem Au
; 3(6): 507-515, 2023 Dec 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-38144256
5.
Strained cyclophane macrocycles: impact of progressive ring size reduction on synthesis and structure.
J Am Chem Soc
; 134(4): 2127-38, 2012 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-22133103
6.
Efficient Exploration of Chemical Space with Docking and Deep Learning.
J Chem Theory Comput
; 17(11): 7106-7119, 2021 Nov 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34592101
7.
Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450.
Protein Sci
; 25(1): 277-85, 2016 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-26441133
8.
Evaluation of the Performance of the B3LYP, PBE0, and M06 DFT Functionals, and DBLOC-Corrected Versions, in the Calculation of Redox Potentials and Spin Splittings for Transition Metal Containing Systems.
J Chem Theory Comput
; 12(3): 1121-8, 2016 Mar 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-26808695
9.
Accurate pKa prediction in first-row hexaaqua transition metal complexes using the B3LYP-DBLOC method.
J Phys Chem B
; 118(28): 8008-16, 2014 Jul 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-24707985
10.
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases.
J Chem Theory Comput
; 8(2): 527-41, 2012 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26596602
11.
Why a proximity-induced Diels-Alder reaction is so fast.
Org Lett
; 14(12): 3016-9, 2012 Jun 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-22630569