Detalhe da pesquisa
1.
Ion channel selectivity through ion-modulated changes of selectivity filter pKa values.
Proc Natl Acad Sci U S A
; 120(26): e2220343120, 2023 06 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-37339196
2.
The oxidation of the [4Fe-4S] cluster of DNA primase alters the binding energies with DNA and RNA primers.
Biophys J
; 2024 May 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-38733082
3.
MPI-parallelization of the grid inhomogeneous solvation theory calculation.
J Comput Chem
; 45(10): 633-637, 2024 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-38071482
4.
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.
J Comput Aided Mol Des
; 36(4): 263-277, 2022 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-35597880
5.
GraphVAMPNet, using graph neural networks and variational approach to Markov processes for dynamical modeling of biomolecules.
J Chem Phys
; 156(18): 184103, 2022 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35568532
6.
Determinants of conductance of a bacterial voltage-gated sodium channel.
Biophys J
; 120(15): 3050-3069, 2021 08 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-34214541
7.
Exploring dynamics and network analysis of spike glycoprotein of SARS-COV-2.
Biophys J
; 120(14): 2902-2913, 2021 07 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-33705760
8.
The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetry.
J Comput Chem
; 42(19): 1373-1383, 2021 07 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33977553
9.
A replica exchange umbrella sampling (REUS) approach to predict host-guest binding free energies in SAMPL8 challenge.
J Comput Aided Mol Des
; 35(5): 667-677, 2021 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-33939083
10.
Analytical Hessians for Ewald and particle mesh Ewald electrostatics.
J Chem Phys
; 154(10): 104101, 2021 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33722046
11.
A compression strategy for particle mesh Ewald theory.
J Chem Phys
; 154(5): 054112, 2021 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33557541
12.
Variational embedding of protein folding simulations using Gaussian mixture variational autoencoders.
J Chem Phys
; 155(19): 194108, 2021 Nov 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34800961
13.
Protonation state of the selectivity filter of bacterial voltage-gated sodium channels is modulated by ions.
Proteins
; 88(3): 527-539, 2020 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-31589792
14.
A deep learning approach for the blind logP prediction in SAMPL6 challenge.
J Comput Aided Mol Des
; 34(5): 535-542, 2020 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-32002779
15.
Quantum chemical predictions of water-octanol partition coefficients applied to the SAMPL6 logP blind challenge.
J Comput Aided Mol Des
; 34(5): 485-493, 2020 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-32002778
16.
Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challenge.
J Comput Aided Mol Des
; 34(5): 471-483, 2020 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-32060677
17.
SAMPL6 logP challenge: machine learning and quantum mechanical approaches.
J Comput Aided Mol Des
; 34(5): 495-510, 2020 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-32002780
18.
Reformulation of the self-guided molecular simulation method.
J Chem Phys
; 153(9): 094112, 2020 Sep 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32891108
19.
A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations.
J Chem Phys
; 153(5): 054123, 2020 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32770927
20.
Membrane permeability of small molecules from unbiased molecular dynamics simulations.
J Chem Phys
; 153(12): 124107, 2020 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33003739