Detalhe da pesquisa
1.
Statistically optimal analysis of the extended-system adaptive biasing force (eABF) method.
J Chem Phys
; 157(2): 024110, 2022 Jul 14.
Artigo
Inglês
| MEDLINE | ID: mdl-35840392
2.
From free-energy profiles to activation free energies.
J Chem Phys
; 157(8): 084113, 2022 Aug 28.
Artigo
Inglês
| MEDLINE | ID: mdl-36050004
3.
Exploring Chemical Space Using Ab Initio Hyperreactor Dynamics.
ACS Cent Sci
; 10(2): 302-314, 2024 Feb 28.
Artigo
Inglês
| MEDLINE | ID: mdl-38435517
4.
QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling.
J Chem Theory Comput
; 2024 May 08.
Artigo
Inglês
| MEDLINE | ID: mdl-38718352
5.
Improved Sampling of Adaptive Path Collective Variables by Stabilized Extended-System Dynamics.
J Chem Theory Comput
; 19(24): 9202-9210, 2023 Dec 26.
Artigo
Inglês
| MEDLINE | ID: mdl-38078670