Detalhe da pesquisa
1.
Application scenario-oriented molecule generation platform developed for drug discovery.
Methods
; 222: 112-121, 2024 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-38215898
2.
Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K-ß Case Study.
J Chem Inf Model
; 63(16): 5341-5355, 2023 08 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37549337
3.
A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery.
J Chem Inf Model
; 61(6): 2720-2732, 2021 06 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34086476
4.
Molecular Understanding of the Penetration of Functionalized Gold Nanoparticles into Asymmetric Membranes.
Langmuir
; 33(1): 361-371, 2017 01 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-27794619
5.
Structural properties of polymer-brush-grafted gold nanoparticles at the oil-water interface: insights from coarse-grained simulations.
Soft Matter
; 12(14): 3352-9, 2016 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26954721
6.
Correction to "A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery".
J Chem Inf Model
; 61(9): 4819, 2021 Sep 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-34514787
7.
Molecular simulations of cytochrome c adsorption on positively charged surfaces: the influence of anion type and concentration.
Phys Chem Chem Phys
; 18(15): 9979-89, 2016 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26980271
8.
Molecular simulation study of feruloyl esterase adsorption on charged surfaces: effects of surface charge density and ionic strength.
Langmuir
; 31(39): 10751-63, 2015 Oct 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-26379082
9.
Lipase adsorption on different nanomaterials: a multi-scale simulation study.
Phys Chem Chem Phys
; 17(2): 840-50, 2015 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25412148
10.
Adsorption of hydrophobin on different self-assembled monolayers: the role of the hydrophobic dipole and the electric dipole.
Langmuir
; 30(38): 11401-11, 2014 Sep 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-25185838
11.
Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies.
J Chem Theory Comput
; 17(6): 3710-3726, 2021 Jun 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-34029468
12.
Molecular Understanding of Laccase Adsorption on Charged Self-Assembled Monolayers.
J Phys Chem B
; 121(47): 10610-10617, 2017 11 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-29096059