Detalhe da pesquisa
1.
NaCl aggregation in water at elevated temperatures and pressures: Comparison of classical force fields.
J Chem Phys
; 154(6): 064503, 2021 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33588550
2.
Thermodynamics, dynamics, and structure of supercritical water at extreme conditions.
Phys Chem Chem Phys
; 22(28): 16051-16062, 2020 Jul 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-32633286
3.
Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape.
J Comput Chem
; 40(1): 135-147, 2019 01 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-30284293
4.
Electrical conductivity, ion pairing, and ion self-diffusion in aqueous NaCl solutions at elevated temperatures and pressures.
J Chem Phys
; 151(22): 224504, 2019 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31837692
5.
Coarse-grained molecular simulations of the melting kinetics of small unilamellar vesicles.
Soft Matter
; 12(6): 1765-77, 2016 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26701014
6.
GAP positions catalytic H-Ras residue Q61 for GTP hydrolysis in molecular dynamics simulations, complicating chemical rescue of Ras deactivation.
Comput Biol Chem
; 104: 107835, 2023 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-36893567
7.
Inferring Pathways of Oxidative Folding from Prefolding Free Energy Landscapes of Disulfide-Rich Toxins.
J Phys Chem B
; 127(8): 1689-1703, 2023 03 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-36791259
8.
Drug Discovery by Automated Adaptation of Chemical Structure and Identity.
J Chem Theory Comput
; 18(8): 5006-5024, 2022 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-35834740
9.
Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework.
J Chem Theory Comput
; 18(8): 5025-5045, 2022 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-35866871
10.
The RIT1 C-terminus associates with lipid bilayers via charge complementarity.
Comput Biol Chem
; 91: 107437, 2021 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-33517146
11.
Cluster Free Energies from Simple Simulations of Small Numbers of Aggregants: Nucleation of Liquid MTBE from Vapor and Aqueous Phases.
J Chem Theory Comput
; 13(3): 1023-1033, 2017 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-28192666