Detalhe da pesquisa
1.
AmberTools.
J Chem Inf Model
; 63(20): 6183-6191, 2023 Oct 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37805934
2.
Stress tensor and constant pressure simulation for polarizable Gaussian multipole model.
J Chem Phys
; 156(11): 114114, 2022 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35317572
3.
Efficient formulation of polarizable Gaussian multipole electrostatics for biomolecular simulations.
J Chem Phys
; 153(11): 114116, 2020 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32962395
4.
An efficient second-order poisson-boltzmann method.
J Comput Chem
; 40(12): 1257-1269, 2019 05 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-30776135
5.
A xanthine oxidase inhibit activity component from biotransformation of cholesterol by Streptomyces cellulosae WHX1301.
Heliyon
; 9(3): e14160, 2023 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-36915485
6.
Grid-Robust Efficient Neural Interface Model for Universal Molecule Surface Construction from Point Clouds.
J Phys Chem Lett
; 14(40): 9034-9041, 2023 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37782231
7.
Optimal Scheme to Achieve Energy Conservation in Induced Dipole Models.
J Chem Theory Comput
; 19(15): 5047-5057, 2023 Aug 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37441805
8.
Accurate Reproduction of Quantum Mechanical Many-Body Interactions in Peptide Main-Chain Hydrogen-Bonding Oligomers by the Polarizable Gaussian Multipole Model.
J Chem Theory Comput
; 18(10): 6172-6188, 2022 Oct 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-36094401
9.
PyRESP: A Program for Electrostatic Parameterizations of Additive and Induced Dipole Polarizable Force Fields.
J Chem Theory Comput
; 18(6): 3654-3670, 2022 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35537209
10.
Machine-Learned Molecular Surface and Its Application to Implicit Solvent Simulations.
J Chem Theory Comput
; 17(10): 6214-6224, 2021 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34516109
11.
Improved Poisson-Boltzmann Methods for High-Performance Computing.
J Chem Theory Comput
; 15(11): 6190-6202, 2019 Nov 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-31525962