Molecular simulations to delineate functional conformational transitions in the HCV polymerase
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24662
Abstract: Hepatitis C virus (HCV) is a global health concern for which there is no vaccine available. The HCV polymerase is responsible for the critical function of replicating the RNA genome of the virus. Transitions between… read more here.
Keywords: delineate functional; hcv polymerase; simulations delineate; molecular simulations ... See more keywords
TUPÃ: Electric field analyses for molecular simulations
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26873
Abstract: We introduce TUPÃ, a Python‐based algorithm to calculate and analyze electric fields in molecular simulations. To demonstrate the features in TUPÃ, we present three test cases in which the orientation and magnitude of the electric… read more here.
Keywords: electric field; tup electric; analyses molecular; molecular simulations ... See more keywords
How to learn from inconsistencies: Integrating molecular simulations with experimental data.
Sign Up to like & getrecommendations! Published in 2020 at "Progress in molecular biology and translational science"
DOI: 10.1016/bs.pmbts.2019.12.006
Abstract: Molecular simulations and biophysical experiments can be used to provide independent and complementary insights into the molecular origin of biological processes. A particularly useful strategy is to use molecular simulations as a modeling tool to… read more here.
Keywords: experiments used; molecular simulations; learn inconsistencies; integrating molecular ... See more keywords
Ettringite hysteresis under sorption from molecular simulations
Sign Up to like & getrecommendations! Published in 2021 at "Cement and Concrete Research"
DOI: 10.1016/j.cemconres.2021.106587
Abstract: Abstract The response of ettringite under sorption is critical for the utilization of this mineral as an energy storage material and to understand the concrete durability problems associated with ettringite formation. We report molecular simulations… read more here.
Keywords: molecular simulations; hysteresis sorption; sorption molecular; ettringite hysteresis ... See more keywords
Molecular simulations of a CO 2 /CO mixture in MIL-127
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.02.032
Abstract: Abstract Adsorption and diffusion of an equimolar feed mixture of CO2 and CO in MIL-127 at three different temperatures and pressures up to 12 bar were investigated by molecular simulations. The adsorption was simulated using Gibbs-Ensemble… read more here.
Keywords: molecular simulations; mixture mil; simulations mixture; adsorption diffusion ... See more keywords
Comparison of predictions of the PC-SAFT equation of state and molecular simulations for the metastable region of binary mixtures
Sign Up to like & getrecommendations! Published in 2017 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2017.04.009
Abstract: Abstract The metastable region of binary mixtures is examined with the PC-SAFT equation of state (EOS) and compared to molecular simulations. The studied mixtures are Methane + Ethane, Methanol + Ethanol, Carbon Dioxide + Toluene, Carbon Dioxide + Hydrogen Chloride and Hydrogen Chloride + Toluene.… read more here.
Keywords: saft equation; binary mixtures; region binary; molecular simulations ... See more keywords
Molecular simulations of carbon-based materials for selected CO2 separation and water treatment processes
Sign Up to like & getrecommendations! Published in 2019 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2019.03.014
Abstract: Abstract Carbon-based materials (e.g., activated carbons, carbon nanotubes, membranes) made of graphene or graphene-oxide structures are attractive and versatile materials. They are vital for a wide range of industries, due to their unique structural and… read more here.
Keywords: based materials; molecular simulations; water; separation ... See more keywords
Prediction of thermodynamic properties of organic mixtures: Combining molecular simulations with classical thermodynamics
Sign Up to like & getrecommendations! Published in 2020 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2020.112759
Abstract: Abstract The binary interaction parameters of the nonrandom two liquid (NRTL) thermodynamic model are predicted for several organic mixtures using molecular simulations. Based on the theoretical framework of the two-fluid theory, the binary interaction parameters… read more here.
Keywords: thermodynamics; interaction parameters; organic mixtures; molecular simulations ... See more keywords
Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Membrane Science"
DOI: 10.1016/j.memsci.2016.11.024
Abstract: Abstract Large scale molecular simulations to model the formation of polyamide membranes have been carried out using a procedure that mimics experimental interfacial polymerization of trimesoyl chloride (TMC) and metaphenylene diamine (MPD) monomers. A coarse-grained… read more here.
Keywords: polymerization; molecular simulations; formation; polyamide membranes ... See more keywords
Molecular simulations of the ribosome and associated translation factors.
Sign Up to like & getrecommendations! Published in 2018 at "Current opinion in structural biology"
DOI: 10.1016/j.sbi.2017.11.003
Abstract: The ribosome is a macromolecular complex which is responsible for protein synthesis in all living cells according to their transcribed genetic information. Using X-ray crystallography and, more recently, cryo-electron microscopy (cryo-EM), the structure of the… read more here.
Keywords: information; molecular simulations; simulations ribosome; translation factors ... See more keywords
Advances in molecular simulations of protein mechanical properties and function.
Sign Up to like & getrecommendations! Published in 2020 at "Current opinion in structural biology"
DOI: 10.1016/j.sbi.2019.12.015
Abstract: Single-molecule force spectroscopy and classical molecular dynamics are natural allies. Recent advances in both experiments and simulations have increasingly facilitated a direct comparison of SMFS and MD data, most importantly by closing the gap between… read more here.
Keywords: protein mechanical; molecular simulations; simulations protein; advances molecular ... See more keywords