Detalhe da pesquisa
1.
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.
J Comput Aided Mol Des
; 36(4): 263-277, 2022 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-35597880
2.
GraphVAMPNet, using graph neural networks and variational approach to Markov processes for dynamical modeling of biomolecules.
J Chem Phys
; 156(18): 184103, 2022 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35568532
3.
The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetry.
J Comput Chem
; 42(19): 1373-1383, 2021 07 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33977553
4.
Variational embedding of protein folding simulations using Gaussian mixture variational autoencoders.
J Chem Phys
; 155(19): 194108, 2021 Nov 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34800961
5.
A deep learning approach for the blind logP prediction in SAMPL6 challenge.
J Comput Aided Mol Des
; 34(5): 535-542, 2020 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-32002779
6.
A draft map of the human proteome.
Nature
; 509(7502): 575-81, 2014 May 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-24870542
7.
An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge.
J Comput Aided Mol Des
; 32(10): 1191-1201, 2018 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-30276503
8.
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge.
J Comput Aided Mol Des
; 30(11): 989-1006, 2016 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-27577746
9.
Best Practices for Alchemical Free Energy Calculations [Article v1.0].
Living J Comput Mol Sci
; 2(1)2020.
Artigo
em Inglês
| MEDLINE | ID: mdl-34458687
10.
Best Practices for Foundations in Molecular Simulations [Article v1.0].
Living J Comput Mol Sci
; 1(1)2019.
Artigo
em Inglês
| MEDLINE | ID: mdl-31788666