Generative Autoencoders Coupled to Monte Carlo Simulation Allow Efficient Protein Conformation Sampling. [PDF]
J Chem Theory ComputBeránek J, Tedeschi G, Spiwok V.
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On the Calculations of Electron Impact Ionization Cross-Sections for Selected Nucleosides and Deoxyribose Molecules. [PDF]
MoleculesMożejko P.
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Adaptive Tensor Train Metadynamics for High-Dimensional Free Energy Exploration. [PDF]
J Chem Theory ComputStrand NE, Yang S, Khoo Y, Dinner AR.
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In vivo efficacy of current stimuli computed by optimal tracking of neuron membrane voltage. [PDF]
PLoS OneFerguson AC +5 more
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A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids. [PDF]
J Chem Theory ComputDe Witte KLK +4 more
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How important are quantum mechanical effects in controlling biological functions: Enzymes, electron transfer and bird navigation. [PDF]
Protein SciZhang A, Warshel A.
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Jixie qiangduAn improved calculation method for the time-varying mesh stiffness of helical gear was proposed based on the potential energy method and the slice integration principle, taking into account the transition curve equation of tooth root.
WU LuJi +3 more
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Enhanced climbing image nudged elastic band method with Hessian eigenmode alignment. [PDF]
Front ChemGoswami R, Gunde M, Jónsson H.
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Fast Fourier Transform Enables Automated Parametrization of Complex Dihedral Potentials in All-Atom and Coarse-Grained Force Fields. [PDF]
J Chem Inf ModelFlores-Trujillo HT +3 more
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High-precision stress prediction using deep energy network enhanced by stress equilibrium with Delaunay integration on refined grid. [PDF]
Cell Rep MethodsYe Y, An D, Li H, Wang W, Li X, Shi P.
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