Detalhe da pesquisa
1.
Selective inhibitors of the PSEN1-gamma-secretase complex.
J Biol Chem
; 299(6): 104794, 2023 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-37164155
2.
High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations.
J Chem Inf Model
; 63(1): 321-334, 2023 01 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-36576351
3.
Recent PELE Developments and Applications in Drug Discovery Campaigns.
Int J Mol Sci
; 23(24)2022 Dec 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-36555731
4.
GaudiMM: A modular multi-objective platform for molecular modeling.
J Comput Chem
; 38(24): 2118-2126, 2017 09 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-28605037
5.
Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case.
Wiley Interdiscip Rev Comput Mol Sci
; : e1622, 2022 May 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-35935573
6.
aquaPELE: A Monte Carlo-Based Algorithm to Sample the Effects of Buried Water Molecules in Proteins.
J Chem Theory Comput
; 16(12): 7655-7670, 2020 Dec 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-33201691
7.
PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies.
J Chem Theory Comput
; 15(11): 6243-6253, 2019 Nov 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-31589430