Detalhe da pesquisa
1.
Understanding dynamics in coarse-grained models. II. Coarse-grained diffusion modeled using hard sphere theory.
J Chem Phys
; 158(3): 034104, 2023 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36681632
2.
Understanding dynamics in coarse-grained models. I. Universal excess entropy scaling relationship.
J Chem Phys
; 158(3): 034103, 2023 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36681649
3.
Gaussian representation of coarse-grained interactions of liquids: Theory, parametrization, and transferability.
J Chem Phys
; 159(18)2023 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37942867
4.
Understanding dynamics in coarse-grained models. III. Roles of rotational motion and translation-rotation coupling in coarse-grained dynamics.
J Chem Phys
; 159(16)2023 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37870140
5.
Constructing many-body dissipative particle dynamics models of fluids from bottom-up coarse-graining.
J Chem Phys
; 154(8): 084122, 2021 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33639745
6.
A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). II. Temperature transferability and structural properties at low temperature.
J Chem Phys
; 154(4): 044105, 2021 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33514078
7.
A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model.
J Chem Phys
; 154(4): 044104, 2021 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33514116
8.
Coarse-Grained Simulation of Full-Length Integrin Activation.
Biophys J
; 116(6): 1000-1010, 2019 03 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-30851876
9.
Coarse-graining involving virtual sites: Centers of symmetry coarse-graining.
J Chem Phys
; 150(15): 154103, 2019 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31005091
10.
Quantum theory of multiscale coarse-graining.
J Chem Phys
; 148(10): 102335, 2018 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-29544317
11.
Extending the range and physical accuracy of coarse-grained models: Order parameter dependent interactions.
J Chem Phys
; 147(4): 044113, 2017 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28764380
12.
Hierarchical Framework for Predicting Entropies in Bottom-Up Coarse-Grained Models.
J Phys Chem B
; 128(13): 3182-3199, 2024 Apr 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-38507575
13.
Perturbative Expansion in Reciprocal Space: Bridging Microscopic and Mesoscopic Descriptions of Molecular Interactions.
J Phys Chem B
; 128(4): 1061-1078, 2024 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-38232134
14.
Statistical Mechanical Design Principles for Coarse-Grained Interactions across Different Conformational Free Energy Surfaces.
J Phys Chem Lett
; 14(6): 1354-1362, 2023 Feb 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-36728761
15.
OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining.
J Phys Chem B
; 127(40): 8537-8550, 2023 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37791670
16.
Bottom-up Coarse-Graining: Principles and Perspectives.
J Chem Theory Comput
; 18(10): 5759-5791, 2022 Oct 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-36070494
17.
Temperature and Phase Transferable Bottom-up Coarse-Grained Models.
J Chem Theory Comput
; 16(11): 6823-6842, 2020 Nov 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-32975948
18.
Atomic-scale characterization of mature HIV-1 capsid stabilization by inositol hexakisphosphate (IP6).
Sci Adv
; 6(38)2020 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-32938668
19.
Understanding Missing Entropy in Coarse-Grained Systems: Addressing Issues of Representability and Transferability.
J Phys Chem Lett
; 10(16): 4549-4557, 2019 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31319036
20.
Ultra-Coarse-Grained Liquid State Models with Implicit Hydrogen Bonding.
J Chem Theory Comput
; 14(12): 6159-6174, 2018 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-30354110