Detalhe da pesquisa
1.
Decrypting Allostery in Membrane-Bound K-Ras4B Using Complementary In Silico Approaches Based on Unbiased Molecular Dynamics Simulations.
J Am Chem Soc
; 146(1): 901-919, 2024 Jan 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-38116743
2.
Gas Permeation through Mechanically Resistant Self-Standing Membranes of a Neat Amorphous Organic Cage.
Chemistry
; 29(56): e202301437, 2023 Oct 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37433050
3.
Integrating Protein Interaction Surface Prediction with a Fragment-Based Drug Design: Automatic Design of New Leads with Fragments on Energy Surfaces.
J Chem Inf Model
; 63(1): 343-353, 2023 01 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-36574607
4.
The molecular chaperone TRAP1 in cancer: From the basics of biology to pharmacological targeting.
Semin Cancer Biol
; 76: 45-53, 2021 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-34242740
5.
SARS-CoV-2 Spike Protein Mutations and Escape from Antibodies: A Computational Model of Epitope Loss in Variants of Concern.
J Chem Inf Model
; 61(9): 4687-4700, 2021 09 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-34468141
6.
Designing Molecular Spanners to Throw in the Protein Networks.
Chemistry
; 26(21): 4656-4670, 2020 Apr 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-31746512
7.
Chemical Perturbation of Oncogenic Protein Folding: from the Prediction of Locally Unstable Structures to the Design of Disruptors of Hsp90-Client Interactions.
Chemistry
; 26(43): 9459-9465, 2020 Aug 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-32167602
8.
Impact of Mutations on NPAC Structural Dynamics: Mechanistic Insights from MD Simulations.
J Chem Inf Model
; 59(9): 3927-3937, 2019 09 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31408337
9.
Electronic and relativistic contributions to ion-pairing in polyoxometalate model systems.
Phys Chem Chem Phys
; 19(13): 8715-8725, 2017 Mar 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-28317055
10.
Bow to the enemy: How flexibility of host protein receptors can favor SARS-CoV-2.
Biophys J
; 120(6): 977-979, 2021 03 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-33577761
11.
Molecular Motion and Conformational Interconversion of Ir(I)·COD Included in Rebek's Self-Folding Octaamide Cavitand.
J Am Chem Soc
; 138(7): 2273-9, 2016 Feb 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-26812619
12.
Ring-closing metathesis and nanoparticle formation based on diallyldithiocarbamate complexes of gold(I): synthetic, structural, and computational studies.
Inorg Chem
; 53(5): 2404-16, 2014 Mar 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-24512628
13.
Structures, dynamics, complexes, and functions: From classic computation to artificial intelligence.
Curr Opin Struct Biol
; 87: 102835, 2024 May 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38744148
14.
Assessing the preferred solution conformation of an interacting sense-antisense (complementary) peptide pair.
Bioorg Med Chem Lett
; 23(2): 496-502, 2013 Jan 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-23245517
15.
Computational Epitope Prediction and Design for Antibody Development and Detection.
Methods Mol Biol
; 2552: 255-266, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-36346596
16.
NLRP3 monomer functional dynamics: From the effects of allosteric binding to implications for drug design.
Int J Biol Macromol
; 246: 125609, 2023 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-37394218
17.
Phosphorylation of the Hsp90 Co-Chaperone Hop Changes its Conformational Dynamics and Biological Function.
J Mol Biol
; 435(3): 167931, 2023 02 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36572238
18.
Conformational Behavior of SARS-Cov-2 Spike Protein Variants: Evolutionary Jumps in Sequence Reverberate in Structural Dynamic Differences.
J Chem Theory Comput
; 19(7): 2120-2134, 2023 Apr 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-36926878
19.
Molecular mechanisms of chaperone-directed protein folding: Insights from atomistic simulations.
Protein Sci
; 33(3): e4880, 2023 Dec 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38145386
20.
The statistical significance of selected sense-antisense peptide interactions.
J Comput Chem
; 33(16): 1440-7, 2012 Jun 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-22488506