Molecular mechanics

SAXS-Restrained Ensemble Simulations of Intrinsically Disordered Proteins with Commitment to the Principle of Maximum Entropy
Intrinsically disordered proteins (IDPs) play key roles in biology and disease, rationalizing the wide interest in deriving accurate …
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SAXS-Restrained Ensemble Simulations of Intrinsically Disordered Proteins with Commitment to the Principle of Maximum Entropy
Probing a Continuous Polar Defect: A Reaction Coordinate for Pore Formation in Lipid Membranes
Various biophysical processes involve the formation of aqueous pores over lipid membranes, including processes of membrane fusion, …
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Probing a Continuous Polar Defect: A Reaction Coordinate for Pore Formation in Lipid Membranes
Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant
The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and …
Carl Caleman, Paul J. van Maaren, Minyan Hong, Jochen Hub, Luciano T. Costa, David van der Spoel
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Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant