Detalhe da pesquisa
1.
Deciphering the free energy landscapes of SARS-CoV-2 wild type and Omicron variant interacting with human ACE2.
J Chem Phys
; 160(5)2024 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38310477
2.
Interaction of SARS-CoV-2 with host cells and antibodies: experiment and simulation.
Chem Soc Rev
; 52(18): 6497-6553, 2023 Sep 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-37650302
3.
Amyloid Oligomers: A Joint Experimental/Computational Perspective on Alzheimer's Disease, Parkinson's Disease, Type II Diabetes, and Amyotrophic Lateral Sclerosis.
Chem Rev
; 121(4): 2545-2647, 2021 02 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-33543942
4.
Amyloid-ß Tetramers and Divalent Cations at the Membrane/Water Interface: Simple Models Support a Functional Role.
Int J Mol Sci
; 24(16)2023 Aug 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-37628878
5.
Elastic moduli of normal and cancer cell membranes revealed by molecular dynamics simulations.
Phys Chem Chem Phys
; 24(10): 6225-6237, 2022 Mar 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-35229839
6.
Protein aggregation rate depends on mechanical stability of fibrillar structure.
J Chem Phys
; 157(5): 055101, 2022 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35933209
7.
Molecular dynamics simulation of cancer cell membrane perforated by shockwave induced bubble collapse.
J Chem Phys
; 157(22): 225102, 2022 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36546791
8.
Ribosome Elongation Kinetics of Consecutively Charged Residues Are Coupled to Electrostatic Force.
Biochemistry
; 60(43): 3223-3235, 2021 11 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-34652913
9.
Molecular Mechanism of Ultrasound-Induced Structural Defects in Liposomes: A Nonequilibrium Molecular Dynamics Simulation Study.
Langmuir
; 37(26): 7945-7954, 2021 07 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-34161100
10.
Zinc binding promotes greater hydrophobicity in Alzheimer's Aß42 peptide than copper binding: Molecular dynamics and solvation thermodynamics studies.
Proteins
; 88(10): 1285-1302, 2020 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-32419254
11.
Electrostatic Interactions Govern Extreme Nascent Protein Ejection Times from Ribosomes and Can Delay Ribosome Recycling.
J Am Chem Soc
; 142(13): 6103-6110, 2020 04 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-32138505
12.
Fast Estimation of the Blood-Brain Barrier Permeability by Pulling a Ligand through a Lipid Membrane.
J Chem Inf Model
; 60(6): 3057-3067, 2020 06 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-32469527
13.
Electric dipole image forces in three-layer systems: The classical electrostatic model.
J Chem Phys
; 152(9): 094705, 2020 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33480708
14.
Heat-induced degradation of fibrils: Exponential vs logistic kinetics.
J Chem Phys
; 152(11): 115101, 2020 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32199422
15.
Molecular mechanism of ultrasound interaction with a blood brain barrier model.
J Chem Phys
; 153(4): 045104, 2020 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32752695
16.
Computational models explain how copper binding to amyloid-ß peptide oligomers enhances oxidative pathways.
Phys Chem Chem Phys
; 21(17): 8774-8784, 2019 Apr 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-30968896
17.
Nonequilibrium atomistic molecular dynamics simulation of tubular nanomotor propelled by bubble propulsion.
J Chem Phys
; 151(2): 024103, 2019 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31301696
18.
Aggregation rate of amyloid beta peptide is controlled by beta-content in monomeric state.
J Chem Phys
; 150(22): 225101, 2019 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31202253
19.
Interaction mechanism between the focused ultrasound and lipid membrane at the molecular level.
J Chem Phys
; 150(21): 215101, 2019 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31176320
20.
Towards High-Throughput Modelling of Copper Reactivity Induced by Structural Disorder in Amyloid Peptides.
Chemistry
; 24(20): 5259-5270, 2018 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29251379