Detalhe da pesquisa
1.
Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org Biomol Chem
; 17(5): 1081-1089, 2019 01 31.
Artigo
Inglês
| MEDLINE | ID: mdl-30632578
2.
Can MM/GBSA calculations be sped up by system truncation?
J Comput Chem
; 39(7): 361-372, 2018 03 15.
Artigo
Inglês
| MEDLINE | ID: mdl-29178493
3.
Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methods.
J Comput Aided Mol Des
; 32(10): 1027-1046, 2018 10.
Artigo
Inglês
| MEDLINE | ID: mdl-30203229
4.
Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies.
Chemphyschem
; 17(13): 2035-42, 2016 07 04.
Artigo
Inglês
| MEDLINE | ID: mdl-26989883
5.
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations.
J Comput Aided Mol Des
; 30(9): 707-730, 2016 09.
Artigo
Inglês
| MEDLINE | ID: mdl-27565797
6.
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks.
ACS Phys Chem Au
; 2(3): 247-259, 2022 May 25.
Artigo
Inglês
| MEDLINE | ID: mdl-35637786
7.
Digitally Delivered Exercise and Education Treatment Program for Low Back Pain: Longitudinal Observational Cohort Study.
JMIR Rehabil Assist Technol
; 9(2): e38084, 2022 Jun 21.
Artigo
Inglês
| MEDLINE | ID: mdl-35727622
8.
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures.
RSC Adv
; 10(14): 8435-8443, 2020 Feb 24.
Artigo
Inglês
| MEDLINE | ID: mdl-35497843