Detalhe da pesquisa
1.
UNRES-GPU for physics-based coarse-grained simulations of protein systems at biological time- and size-scales.
Bioinformatics
; 39(6)2023 06 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-37338530
2.
Assessment of Two Restraint Potentials for Coarse-Grained Chemical-Cross-Link-Assisted Modeling of Protein Structures.
J Chem Inf Model
; 64(4): 1377-1393, 2024 Feb 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-38345917
3.
Long-time scale simulations of virus-like particles from three human-norovirus strains.
J Comput Chem
; 44(16): 1470-1483, 2023 06 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36799410
4.
Optimization of parallel implementation of UNRES package for coarse-grained simulations to treat large proteins.
J Comput Chem
; 44(4): 602-625, 2023 02 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36378078
5.
UNRES-Dock-protein-protein and peptide-protein docking by coarse-grained replica-exchange MD simulations.
Bioinformatics
; 37(11): 1613-1615, 2021 07 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-33079977
6.
Theoretical Investigation of the Coronavirus SARS-CoV-2 (COVID-19) Infection Mechanism and Selectivity.
Molecules
; 27(7)2022 Mar 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35408482
7.
Prediction of protein assemblies, the next frontier: The CASP14-CAPRI experiment.
Proteins
; 89(12): 1800-1823, 2021 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34453465
8.
Improved Consensus-Fragment Selection in Template-Assisted Prediction of Protein Structures with the UNRES Force Field in CASP13.
J Chem Inf Model
; 60(3): 1844-1864, 2020 03 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31999919
9.
Hydrophobic hydration and pairwise hydrophobic interaction of Lennard-Jones and Mie particles in different water models.
Phys Chem Chem Phys
; 22(8): 4758-4771, 2020 Feb 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-32064469
10.
Extension of the force-matching method to coarse-grained models with axially symmetric sites to produce transferable force fields: Application to the UNRES model of proteins.
J Chem Phys
; 152(5): 054902, 2020 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32035448
11.
UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics.
Nucleic Acids Res
; 46(W1): W304-W309, 2018 07 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-29718313
12.
Assessment of chemical-crosslink-assisted protein structure modeling in CASP13.
Proteins
; 87(12): 1283-1297, 2019 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-31569265
13.
Blind prediction of homo- and hetero-protein complexes: The CASP13-CAPRI experiment.
Proteins
; 87(12): 1200-1221, 2019 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-31612567
14.
A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. III. Determination of scale-consistent backbone-local and correlation potentials in the UNRES force field and force-field calibration and validation.
J Chem Phys
; 150(15): 155104, 2019 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31005069
15.
Processing and Maturation of Cathepsin C Zymogen: A Biochemical and Molecular Modeling Analysis.
Int J Mol Sci
; 20(19)2019 Sep 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-31557781
16.
Prediction of protein structure with the coarse-grained UNRES force field assisted by small X-ray scattering data and knowledge-based information.
Proteins
; 86 Suppl 1: 228-239, 2018 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-29134679
17.
Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange coarse-grained molecular dynamics simulations of proteins.
J Comput Chem
; 38(31): 2730-2746, 2017 12 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28940211
18.
Performance of protein-structure predictions with the physics-based UNRES force field in CASP11.
Bioinformatics
; 32(21): 3270-3278, 2016 11 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-27378298
19.
Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements.
Proc Natl Acad Sci U S A
; 111(51): 18243-8, 2014 Dec 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-25489078
20.
Photophysical properties of symmetrically substituted diarylacetylenes and diarylbuta-1,3-diynes.
Photochem Photobiol Sci
; 15(1): 45-56, 2016 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-26618612