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CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Phosphatidylethanolamine, Phosphatidylglycerol, and Ether Lipids

artículo científico publicado en 2021

Coarse graining molecular dynamics with graph neural networks

artículo científico publicado en 2020

Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects

scientific article published on 09 May 2019

Membrane permeability of small molecules from unbiased molecular dynamics simulations

artículo científico publicado en 2020

Molecular Dynamics Simulations of Membrane Permeability

scientific article published on 12 February 2019

Molecular dynamics simulations of ethanol permeation through single and double-lipid bilayers

artículo científico publicado en 2020

Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challenge

artículo científico publicado en 2020

Permeability of membranes in the liquid ordered and liquid disordered phases

artículo científico publicado en 2019

Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling

artículo científico publicado en 2020

Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion

artículo científico publicado en 2021

TorchMD: A Deep Learning Framework for Molecular Simulations

artículo científico publicado en 2021

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