Extension of CAVS coarse‐grained model to phospholipid membranes: The importance of electrostatics
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24770
Abstract: It is evident from experiment that electrostatic potential (or dipole potential) is positive inside PC or PE lipid bilayers in the absence of ions. MARTINI coarse‐grained (CG) model, which has been widely used in simulating… read more here.
Keywords: electrostatics; model; coarse grained; dipole potential ... See more keywords
A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques
Sign Up to like & getrecommendations! Published in 2018 at "European Biophysics Journal"
DOI: 10.1007/s00249-018-1278-2
Abstract: In this work, we developed a coarse-grained model of sumatriptan suitable for extensive molecular dynamics simulations. First, we confirmed the interfacial distribution of this drug in bilayers through cryogenic transmission electron microscopy and small-angle X-ray… read more here.
Keywords: model explore; sumatriptan coarse; model; coarse grained ... See more keywords
A multiscale coarse-grained model of the SARS-CoV-2 virion
Sign Up to like & getrecommendations! Published in 2020 at "Biophysical Journal"
DOI: 10.1016/j.bpj.2020.10.048
Abstract: The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent of the COVID-19 pandemic. Computer simulations of complete viral particles can provide theoretical insights into large-scale viral processes including assembly, budding, egress, entry,… read more here.
Keywords: model sars; model; coarse grained; sars cov ... See more keywords
Martini 3 Coarse-Grained Model for Second-Generation Unidirectional Molecular Motors and Switches
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00796
Abstract: Artificial molecular motors (MMs) and switches (MSs), capable of undergoing unidirectional rotation or switching under the appropriate stimuli, are being utilized in multiple complex and chemically diverse environments. Although thorough theoretical work utilizing QM and… read more here.
Keywords: model second; grained model; molecular motors; coarse grained ... See more keywords
A minimal coarse-grained model for the low-frequency normal mode analysis of icosahedral viral capsids.
Sign Up to like & getrecommendations! Published in 2020 at "Soft matter"
DOI: 10.1039/d0sm00299b
Abstract: The main goal of this work is the design of a coarse-grained theoretical model of minimal resolution for the study of the physical properties of icosahedral virus capsids within the linear-response regime. In this model… read more here.
Keywords: model; coarse grained; low frequency; frequency normal ... See more keywords
A coarse-grained model for capturing the helical behavior of isotactic polypropylene.
Sign Up to like & getrecommendations! Published in 2022 at "Soft matter"
DOI: 10.1039/d2sm00200k
Abstract: Understanding the process-property relations of helical polymers using molecular simulations has been an attractive research field over the years. Specifically, isotactic polypropylene still remains a challenge for current computational experimentation, as it exhibits phenomena such… read more here.
Keywords: isotactic polypropylene; coarse; coarse grained; grained model ... See more keywords
Understanding DNA interactions in crowded environments with a coarse-grained model
Sign Up to like & getrecommendations! Published in 2020 at "Nucleic Acids Research"
DOI: 10.1093/nar/gkaa854
Abstract: Abstract Nucleic acid interactions under crowded environments are of great importance for biological processes and nanotechnology. However, the kinetics and thermodynamics of nucleic acid interactions in a crowded environment remain poorly understood. We use a… read more here.
Keywords: crowded environments; interactions crowded; coarse grained; nanotechnology ... See more keywords