Detalhe da pesquisa
1.
AmberTools.
J Chem Inf Model
; 63(20): 6183-6191, 2023 Oct 23.
Artigo
Inglês
| MEDLINE | ID: mdl-37805934
2.
Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge.
J Comput Aided Mol Des
; 36(1): 63-76, 2022 01.
Artigo
Inglês
| MEDLINE | ID: mdl-35059940
3.
Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model.
Phys Chem Chem Phys
; 24(10): 6037-6052, 2022 Mar 09.
Artigo
Inglês
| MEDLINE | ID: mdl-35212338
4.
An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets.
J Comput Aided Mol Des
; 34(12): 1219-1228, 2020 12.
Artigo
Inglês
| MEDLINE | ID: mdl-32918236
5.
Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc Natl Acad Sci U S A
; 114(33): E6839-E6846, 2017 08 15.
Artigo
Inglês
| MEDLINE | ID: mdl-28760952
6.
A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.
J Comput Aided Mol Des
; 31(1): 29-44, 2017 01.
Artigo
Inglês
| MEDLINE | ID: mdl-27696239
7.
Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST.
J Comput Chem
; 37(21): 2029-37, 2016 08 05.
Artigo
Inglês
| MEDLINE | ID: mdl-27317094
8.
Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.
J Mol Recognit
; 29(1): 10-21, 2016 Jan.
Artigo
Inglês
| MEDLINE | ID: mdl-26256816
9.
Free Energy Density of a Fluid and Its Role in Solvation and Binding.
J Chem Theory Comput
; 20(7): 2871-2887, 2024 Apr 09.
Artigo
Inglês
| MEDLINE | ID: mdl-38536144
10.
Erratum to: A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.
J Comput Aided Mol Des
; 31(1): 45, 2017 01.
Artigo
Inglês
| MEDLINE | ID: mdl-27815770
11.
Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory.
J Chem Theory Comput
; 17(5): 2714-2724, 2021 May 11.
Artigo
Inglês
| MEDLINE | ID: mdl-33830762
12.
An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets.
ChemRxiv
; 2020 May 13.
Artigo
Inglês
| MEDLINE | ID: mdl-32511289
13.
Role of Displacing Confined Solvent in the Conformational Equilibrium of ß-Cyclodextrin.
J Phys Chem B
; 123(40): 8378-8386, 2019 10 10.
Artigo
Inglês
| MEDLINE | ID: mdl-31509409
14.
Simulating Water Exchange to Buried Binding Sites.
J Chem Theory Comput
; 15(4): 2684-2691, 2019 Apr 09.
Artigo
Inglês
| MEDLINE | ID: mdl-30835999
15.
Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexes.
PLoS One
; 14(9): e0222902, 2019.
Artigo
Inglês
| MEDLINE | ID: mdl-31568493
16.
Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening.
PLoS One
; 14(8): e0220113, 2019.
Artigo
Inglês
| MEDLINE | ID: mdl-31430292
17.
A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site.
PLoS One
; 14(7): e0219473, 2019.
Artigo
Inglês
| MEDLINE | ID: mdl-31291328
18.
Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories.
J Chem Theory Comput
; 14(1): 418-425, 2018 Jan 09.
Artigo
Inglês
| MEDLINE | ID: mdl-29161510
19.
Water Pharmacophore: Designing Ligands using Molecular Dynamics Simulations with Water.
Sci Rep
; 8(1): 10400, 2018 Jul 10.
Artigo
Inglês
| MEDLINE | ID: mdl-29991756
20.
New Dopamine D3-Selective Receptor Ligands Containing a 6-Methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol Motif.
ACS Med Chem Lett
; 9(10): 990-995, 2018 Oct 11.
Artigo
Inglês
| MEDLINE | ID: mdl-30344905