Detalles de la búsqueda
1.
Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method.
J Comput Chem
; 44(14): 1334-1346, 2023 May 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-36807356
2.
Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA method.
J Comput Chem
; 44(13): 1300-1311, 2023 May 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-36820817
3.
Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction.
Brief Bioinform
; 22(5)2021 09 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-33758923
4.
In silico binding profile characterization of SARS-CoV-2 spike protein and its mutants bound to human ACE2 receptor.
Brief Bioinform
; 22(6)2021 11 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-34013346
5.
Distribution of Bound Conformations in Conformational Ensembles for X-ray Ligands Predicted by the ANI-2X Machine Learning Potential.
J Chem Inf Model
; 63(21): 6608-6618, 2023 11 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-37899502
6.
Phosphorylation at Ser289 Enhances the Oligomerization of Tau Repeat R2.
J Chem Inf Model
; 63(4): 1351-1361, 2023 02 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-36786552
7.
Development and test of highly accurate endpoint free energy methods. 3: partition coefficient prediction using a Poisson-Boltzmann method combined with a solvent accessible surface area model for SAMPL challenges.
Phys Chem Chem Phys
; 26(1): 85-94, 2023 Dec 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-38053433
8.
In Silico Screening of Natural Flavonoids against 3-Chymotrypsin-like Protease of SARS-CoV-2 Using Machine Learning and Molecular Modeling.
Molecules
; 28(24)2023 Dec 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-38138524
9.
Stable Cavitation Interferes with Aß16-22 Oligomerization.
J Chem Inf Model
; 62(16): 3885-3895, 2022 08 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-35920625
10.
In silico binding affinity prediction for metabotropic glutamate receptors using both endpoint free energy methods and a machine learning-based scoring function.
Phys Chem Chem Phys
; 24(30): 18291-18305, 2022 Aug 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-35880533
11.
A multiple-step in silico screening protocol to identify allosteric inhibitors of Spike-hACE2 binding.
Phys Chem Chem Phys
; 24(7): 4305-4316, 2022 Feb 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-35107459
12.
How Well Does the Extended Linear Interaction Energy Method Perform in Accurate Binding Free Energy Calculations?
J Chem Inf Model
; 60(12): 6624-6633, 2020 12 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-33213150
13.
A fast and high-quality charge model for the next generation general AMBER force field.
J Chem Phys
; 153(11): 114502, 2020 Sep 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-32962378
14.
Significantly different effects of tetrahydroberberrubine enantiomers on dopamine D1/D2 receptors revealed by experimental study and integrated in silico simulation.
J Comput Aided Mol Des
; 33(4): 447-459, 2019 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-30840169
15.
Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3.
J Comput Aided Mol Des
; 33(1): 105-117, 2019 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-30218199
16.
New application of in silico methods in identifying mechanisms of action and key components of anti-cancer herbal formulation YIV-906 (PHY906).
Phys Chem Chem Phys
; 21(42): 23501-23513, 2019 Nov 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-31617551
17.
Computational systems pharmacology analysis of cannabidiol: a combination of chemogenomics-knowledgebase network analysis and integrated in silico modeling and simulation.
Acta Pharmacol Sin
; 40(3): 374-386, 2019 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-30202014
18.
Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates.
J Comput Aided Mol Des
; 31(4): 349-363, 2017 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-28190218
19.
Polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator.
Biopolymers
; 99(10): 724-38, 2013 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-23703219
20.
Investigation of the Structure of Full-Length Tau Proteins with Coarse-Grained and All-Atom Molecular Dynamics Simulations.
ACS Chem Neurosci
; 14(2): 209-217, 2023 01 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-36563129