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Journal of Computational Chemistry

Journal of Computational Chemistry

http://www.wikidata.org/entity/Q3186908

Journal_of_Computational_Chemistry Journal_of_Computational_Chemistry Journal_of_Computational_Chemistry Journal_of_Computational_Chemistry Q3186908

about

Estimation of the absolute internal-rotation entropy of molecules with two torsional degrees of freedom from stochastic simulations Statistical thermodynamics of internal rotation in a hindering potential of mean force obtained from computer simulations Nearest-neighbor nonparametric method for estimating the configurational entropy of complex molecules Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields The Poisson-Boltzmann model for tRNA: Assessment of the calculation set-up and ionic concentration cutoff Accelerating molecular dynamic simulation on graphics processing units CHARMM: the biomolecular simulation program PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints SwissParam: A fast force field generation tool for small organic molecules cclib: A library for package-independent computational chemistry algorithms Large-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysis λ-Dynamics free energy simulation methods Hydration structure of human lysozyme investigated by molecular dynamics simulation and cryogenic X-ray crystal structure analyses: on the correlation between crystal water sites, solvent density, and solvent dipole AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading UCSF Chimera--a visualization system for exploratory research and analysis Scalable molecular dynamics with NAMD The Amber biomolecular simulation programs GROMACS: fast, flexible, and free Solvent viscosity dependence of the folding rate of a small protein: distributed computing study Analytical excited state forces for the time-dependent density-functional tight-binding method Effective Born radii in the generalized Born approximation: the importance of being perfect T-cell epitopes of the La/SSB autoantigen: prediction based on the homology modeling of HLA-DQ2/DQ7 with the insulin-B peptide/HLA-DQ8 complex RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I The effect of the sixth sulfur ligand in the catalytic mechanism of periplasmic nitrate reductase Practical conversion from torsion space to Cartesian space for in silico protein synthesis Solving the Poisson-Boltzmann equation with the specialized computer chip MD-GRAPE-2 Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling A fast pairlist-construction algorithm for molecular simulations under periodic boundary conditions Comment on "Using quaternions to calculate RMSD" [J. Comp. Chem. 25, 1849 (2004)]A simple algorithm to accelerate the computation of non-bonded interactions in cell-based molecular dynamics simulations Noncovalent interactions in supramolecular complexes: a study on corannulene and the double concave buckycatcher Using quaternions to calculate RMSD An efficient hybrid explicit/implicit solvent method for biomolecular simulations Intruder states in multireference perturbation theory: the ground state of manganese dimer Atoms in molecules interpretation of the anomeric effect in the O--C--O unit Extending fragment-based free energy calculations with library Monte Carlo simulation: annealing in interaction space Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimation JACOB: an enterprise framework for computational chemistry

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Journal of Computational Chemistry

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Wissenschaftliche Fachzeitschrift

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peer-reviewed scientific journal

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revista científica

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wetenschappelijk tijdschrift van John Wiley & Sons

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рецензований науковий журнал

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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Journal of Computational Chemistry

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