Detalhe da pesquisa
1.
Surface ID: a geometry-aware system for protein molecular surface comparison.
Bioinformatics;
39(4)2023 04 03.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37067488
2.
Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states.
J Chem Phys;
159(2)2023 Jul 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37431908
3.
Isometric Stratified Ensembles: A Partial and Incremental Adaptive Applicability Domain and Consensus-Based Classification Strategy for Highly Imbalanced Data Sets with Application to Colloidal Aggregation.
J Chem Inf Model;
62(8): 1849-1862, 2022 04 25.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35357194
4.
Protein loops with multiple meta-stable conformations: A challenge for sampling and scoring methods.
Proteins;
89(2): 218-231, 2021 02.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32920900
5.
Scaffold-Constrained Molecular Generation.
J Chem Inf Model;
60(12): 5637-5646, 2020 12 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33301333
6.
Cytoplasmic STAT3 represses autophagy by inhibiting PKR activity.
Mol Cell;
48(5): 667-80, 2012 Dec 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-23084476
7.
Differential Water Thermodynamics Determine PI3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.
J Chem Inf Model;
56(5): 886-94, 2016 05 23.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27144736
8.
Engineering protein therapeutics: predictive performances of a structure-based virtual affinity maturation protocol.
J Chem Inf Model;
52(8): 2204-14, 2012 Aug 27.
Artigo
em Inglês
| MEDLINE
| ID: mdl-22788756
9.
Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics.
J Chem Theory Comput;
17(10): 6522-6535, 2021 Oct 12.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34494849
10.
Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems.
J Chem Theory Comput;
16(8): 4757-4775, 2020 Aug 11.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32559068
11.
Conformational changes in antibody Fab fragments upon binding and their consequences on the performance of docking algorithms.
Immunol Lett;
200: 5-15, 2018 08.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29885326
12.
SAR156497, an exquisitely selective inhibitor of aurora kinases.
J Med Chem;
58(1): 362-75, 2015 Jan 08.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25369539
13.
An electrostatic basis for the stability of thermophilic proteins.
Proteins;
57(1): 128-41, 2004 Oct 01.
Artigo
em Inglês
| MEDLINE
| ID: mdl-15326599
14.
Tricyclic series of heat shock protein 90 (Hsp90) inhibitors part I: discovery of tricyclic imidazo[4,5-c]pyridines as potent inhibitors of the Hsp90 molecular chaperone.
J Med Chem;
54(20): 7206-19, 2011 Oct 27.
Artigo
em Inglês
| MEDLINE
| ID: mdl-21972823