Detalhe da pesquisa
1.
Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease.
J Chem Inf Model
; 63(16): 5309-5318, 2023 08 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37561001
2.
Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors.
J Chem Inf Model
; 63(22): 7210-7218, 2023 Nov 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-37934762
3.
Ensemble Geometric Deep Learning of Aqueous Solubility.
J Chem Inf Model
; 63(23): 7338-7349, 2023 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-37990484
4.
Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2.
J Chem Inf Model
; 60(9): 4403-4415, 2020 09 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32383599
5.
QM/MM Calculations for the Cl- + CH3Cl SN2 Reaction in Water Using CM5 Charges and Density Functional Theory.
J Phys Chem A
; 123(27): 5713-5717, 2019 Jul 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31246023
6.
LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands.
Nucleic Acids Res
; 45(W1): W331-W336, 2017 07 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-28444340
7.
Improved Treatment of Nucleosides and Nucleotides in the OPLS-AA Force Field.
Chem Phys Lett
; 683: 276-280, 2017 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29479109
8.
Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design.
Biochim Biophys Acta
; 1850(5): 966-971, 2015 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-25196360
9.
Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.
J Comput Chem
; 36(27): 2064-74, 2015 Oct 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26311531
10.
Determination of partial molar volumes from free energy perturbation theory.
Phys Chem Chem Phys
; 17(13): 8407-15, 2015 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25589343
11.
OPLS/2020 Force Field for Unsaturated Hydrocarbons, Alcohols, and Ethers.
J Phys Chem B
; 128(1): 250-262, 2024 Jan 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-38127719
12.
Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency.
Bioorg Med Chem Lett
; 23(4): 1110-3, 2013 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-23298809
13.
Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields.
J Chem Inf Model
; 53(5): 1191-9, 2013 May 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-23621692
14.
Refinement of the Optimized Potentials for Liquid Simulations Force Field for Thermodynamics and Dynamics of Liquid Alkanes.
J Phys Chem B
; 126(31): 5896-5907, 2022 08 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-35914179
15.
Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency.
ACS Med Chem Lett
; 12(8): 1325-1332, 2021 Aug 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34408808
16.
Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
ACS Cent Sci
; 7(3): 467-475, 2021 Mar 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-33786375
17.
Quantum mechanical/molecular mechanical modeling finds Diels-Alder reactions are accelerated less on the surface of water than in water.
J Am Chem Soc
; 132(9): 3097-104, 2010 Mar 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-20148559
18.
Explicit Representation of Cation-π Interactions in Force Fields with 1/r4 Nonbonded Terms.
J Chem Theory Comput
; 16(11): 7184-7194, 2020 Nov 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-33048555
19.
Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2.
bioRxiv
; 2020 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32869018
20.
Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2.
ACS Med Chem Lett
; 11(12): 2526-2533, 2020 Dec 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-33324471