Detalhe da pesquisa
1.
CGeNArate: a sequence-dependent coarse-grained model of DNA for accurate atomistic MD simulations of kb-long duplexes.
Nucleic Acids Res
; 2024 May 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-38813824
2.
Solvent Sites Improve Docking Performance of Protein-Protein Complexes and Protein-Protein Interface-Targeted Drugs.
J Chem Inf Model
; 62(15): 3577-3588, 2022 08 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35853201
3.
Specificity and Reactivity of Mycobacterium tuberculosis Serine/Threonine Kinases PknG and PknB.
J Chem Inf Model
; 62(7): 1723-1733, 2022 04 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-35319884
4.
AutoDock Bias: improving binding mode prediction and virtual screening using known protein-ligand interactions.
Bioinformatics
; 35(19): 3836-3838, 2019 10 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-30825370
5.
Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening.
J Chem Inf Model
; 59(8): 3572-3583, 2019 08 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-31373819
6.
Solvents to Fragments to Drugs: MD Applications in Drug Design.
Molecules
; 23(12)2018 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-30544890
7.
Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions.
J Chem Inf Model
; 57(4): 846-863, 2017 04 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-28318252
8.
WATCLUST: a tool for improving the design of drugs based on protein-water interactions.
Bioinformatics
; 31(22): 3697-9, 2015 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26198103
9.
Correction to Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking and Allows Accurate Binding Free Energy Predictions.
J Chem Inf Model
; 58(6): 1312, 2018 06 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-29897744
10.
Deciphering the mechanical code of the genome and epigenome.
Nat Struct Mol Biol
; 29(12): 1178-1187, 2022 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36471057
11.
Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors.
J Med Chem
; 65(14): 9691-9705, 2022 07 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35737472
12.
MiOS, an integrated imaging and computational strategy to model gene folding with nucleosome resolution.
Nat Struct Mol Biol
; 29(10): 1011-1023, 2022 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36220894
13.
Biased Docking for Protein-Ligand Pose Prediction.
Methods Mol Biol
; 2266: 39-72, 2021.
Artigo
em Inglês
| MEDLINE | ID: mdl-33759120
14.
Impact of DNA methylation on 3D genome structure.
Nat Commun
; 12(1): 3243, 2021 05 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34050148
15.
Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?
Biophys Rev
; 13(6): 995-1005, 2021 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-35059023