Detalhe da pesquisa
1.
Deciphering molecular mechanisms stabilizing the reovirus-binding complex.
Proc Natl Acad Sci U S A
; 120(21): e2220741120, 2023 05 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37186838
2.
A tethered ligand assay to probe SARS-CoV-2:ACE2 interactions.
Proc Natl Acad Sci U S A
; 119(14): e2114397119, 2022 04 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-35312342
3.
Fostering discoveries in the era of exascale computing: How the next generation of supercomputers empowers computational and experimental biophysics alike.
Biophys J
; 122(14): 2833-2840, 2023 07 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-36738105
4.
Molecular Origins of Force-Dependent Protein Complex Stabilization during Bacterial Infections.
J Am Chem Soc
; 145(1): 70-77, 2023 01 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-36455202
5.
VMD as a Platform for Interactive Small Molecule Preparation and Visualization in Quantum and Classical Simulations.
J Chem Inf Model
; 63(15): 4664-4678, 2023 08 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37506321
6.
NAMD goes quantum: an integrative suite for hybrid simulations.
Nat Methods
; 15(5): 351-354, 2018 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-29578535
7.
Thermophilic Degradation of Hemicellulose, a Critical Feedstock in the Production of Bioenergy and Other Value-Added Products.
Appl Environ Microbiol
; 86(7)2020 03 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-31980431
8.
Generalized correlation-based dynamical network analysis: a new high-performance approach for identifying allosteric communications in molecular dynamics trajectories.
J Chem Phys
; 153(13): 134104, 2020 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33032427
9.
Scalable molecular dynamics on CPU and GPU architectures with NAMD.
J Chem Phys
; 153(4): 044130, 2020 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32752662
10.
Direction Matters: Monovalent Streptavidin/Biotin Complex under Load.
Nano Lett
; 19(6): 3415-3421, 2019 06 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30346175
11.
Mechanisms of Nanonewton Mechanostability in a Protein Complex Revealed by Molecular Dynamics Simulations and Single-Molecule Force Spectroscopy.
J Am Chem Soc
; 141(37): 14752-14763, 2019 09 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-31464132
12.
PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations.
Biophys J
; 114(3): 577-583, 2018 02 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29414703
13.
Combining in Vitro and in Silico Single-Molecule Force Spectroscopy to Characterize and Tune Cellulosomal Scaffoldin Mechanics.
J Am Chem Soc
; 139(49): 17841-17852, 2017 12 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-29058444
14.
Enhanced sampling techniques in molecular dynamics simulations of biological systems.
Biochim Biophys Acta
; 1850(5): 872-877, 2015 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-25450171
15.
Mapping Mechanical Force Propagation through Biomolecular Complexes.
Nano Lett
; 15(11): 7370-6, 2015 Nov 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-26259544
16.
Integrating Dynamic Network Analysis with AI for Enhanced Epitope Prediction in PD-L1:Affibody Interactions.
bioRxiv
; 2024 Feb 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-38370725
17.
Engineering the Mechanical Stability of a Therapeutic Affibody/PD-L1 Complex by Anchor Point Selection.
bioRxiv
; 2024 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38826272
18.
Single-molecule force stability of the SARS-CoV-2-ACE2 interface in variants-of-concern.
Nat Nanotechnol
; 19(3): 399-405, 2024 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-38012274
19.
May the force be with you: The role of hyper-mechanostability of the bone sialoprotein binding protein during early stages of Staphylococci infections.
Front Chem
; 11: 1107427, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-36846849
20.
GSAFold: a new application of GSA to protein structure prediction.
Proteins
; 80(9): 2305-10, 2012 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-22622959