Detalhe da pesquisa
1.
Free energies at QM accuracy from force fields via multimap targeted estimation.
Proc Natl Acad Sci U S A
; 120(46): e2304308120, 2023 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37931103
2.
α-Synuclein phosphorylation at serine 129 occurs after initial protein deposition and inhibits seeded fibril formation and toxicity.
Proc Natl Acad Sci U S A
; 119(15): e2109617119, 2022 04 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35353605
3.
Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J Chem Inf Model
; 64(3): 892-904, 2024 Feb 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-38051605
4.
Structure-function relationships of the disease-linked A218T oxytocin receptor variant.
Mol Psychiatry
; 27(2): 907-917, 2022 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-34980886
5.
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET.
J Chem Inf Model
; 63(2): 643-654, 2023 01 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-36623826
6.
Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail.
J Chem Inf Model
; 63(22): 7124-7132, 2023 Nov 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-37947485
7.
Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel.
J Chem Inf Model
; 63(4): 1293-1300, 2023 02 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36758214
8.
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations.
J Chem Inf Model
; 63(12): 3647-3658, 2023 06 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-37319347
9.
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations.
J Chem Inf Model
; 63(5): 1406-1412, 2023 03 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36811959
10.
Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes.
J Chem Inf Model
; 63(1): 161-172, 2023 01 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-36468829
11.
Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design.
Phys Chem Chem Phys
; 25(20): 13819-13824, 2023 May 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37184538
12.
Low Molecular Weight Inhibitors Targeting the RNA-Binding Protein HuR.
Int J Mol Sci
; 24(17)2023 Aug 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37685931
13.
Fluoride Transport and Inhibition Across CLC Transporters.
Handb Exp Pharmacol
; 2022 Aug 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-36042142
14.
Robust principal component analysis-based prediction of protein-protein interaction hot spots.
Proteins
; 89(6): 639-647, 2021 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-33458895
15.
Water-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution.
J Am Chem Soc
; 143(33): 12930-12934, 2021 08 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-34398611
16.
The two redox states of the human NEET proteins' [2Fe-2S] clusters.
J Biol Inorg Chem
; 26(7): 763-774, 2021 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34453614
17.
Role and Perspective of Molecular Simulation-Based Investigation of RNA-Ligand Interaction: From Small Molecules and Peptides to Photoswitchable RNA Binding.
Molecules
; 26(11)2021 Jun 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-34205049
18.
The Interplay of Cholesterol and Ligand Binding in hTSPO from Classical Molecular Dynamics Simulations.
Molecules
; 26(5)2021 Feb 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-33652554
19.
Molecular Basis of CLC Antiporter Inhibition by Fluoride.
J Am Chem Soc
; 142(16): 7254-7258, 2020 04 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-32233472
20.
Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals.
PLoS Comput Biol
; 15(10): e1007382, 2019 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-31665146