Detalhe da pesquisa
1.
Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities.
J Chem Inf Model
; 63(6): 1794-1805, 2023 03 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36917685
2.
Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases.
J Chem Inf Model
; 63(22): 7133-7147, 2023 Nov 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-37948537
3.
Predicting Collagen Triple Helix Stability through Additive Effects of Terminal Residues and Caps.
Angew Chem Int Ed Engl
; 62(3): e202214728, 2023 01 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-36409045
4.
Frame Shifts Affect the Stability of Collagen Triple Helices.
J Am Chem Soc
; 144(40): 18642-18649, 2022 10 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36179150
5.
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules.
J Chem Inf Model
; 62(12): 3043-3056, 2022 06 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-35675713
6.
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure.
J Comput Aided Mol Des
; 36(2): 117-130, 2022 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-34978000
7.
Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff.
J Chem Phys
; 157(10): 104117, 2022 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36109239
8.
Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS.
Chimia (Aarau)
; 76(4): 327-330, 2022 Apr 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-38069773
9.
The flexibility of ACE2 in the context of SARS-CoV-2 infection.
Biophys J
; 120(6): 1072-1084, 2021 03 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-33189680
10.
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics.
Int J High Perform Comput Appl
; 35(5): 432-451, 2021 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-38603008
11.
On the Interpretation of subtilisin Carlsberg Time-Resolved Fluorescence Anisotropy Decays: Modeling with Classical Simulations.
J Chem Inf Model
; 60(2): 747-755, 2020 02 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-31524394
12.
Recent developments in multiscale free energy simulations.
Curr Opin Struct Biol
; 72: 55-62, 2022 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-34534706
13.
An integrated view of p53 dynamics, function, and reactivation.
Curr Opin Struct Biol
; 67: 187-194, 2021 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-33401096
14.
Incorporation of sensing modalities into de novo designed fluorescence-activating proteins.
Nat Commun
; 12(1): 856, 2021 02 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-33558528
15.
Markov state models and NMR uncover an overlooked allosteric loop in p53.
Chem Sci
; 12(5): 1891-1900, 2020 Dec 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-34163952
16.
Beyond Shielding: The Roles of Glycans in the SARS-CoV-2 Spike Protein.
ACS Cent Sci
; 6(10): 1722-1734, 2020 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33140034
17.
Beyond Shielding: The Roles of Glycans in SARS-CoV-2 Spike Protein.
bioRxiv
; 2020 Sep 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32577644
18.
AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics.
bioRxiv
; 2020 Nov 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-33236007
19.
Improving the Efficiency of Ligand-Binding Protein Design with Molecular Dynamics Simulations.
J Chem Theory Comput
; 15(10): 5703-5715, 2019 Oct 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-31442033