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searching for CHARMM 11 found (56 total)

alternate case: cHARMM

Molecular modelling (1,301 words) [view diff] exact match in snippet view article find links to article

al. (January 2016). "CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field"
Lennard-Jones potential (2,693 words) [view diff] exact match in snippet view article find links to article
simulations. It is also part of more detailed interatomic potentials such as CHARMM, AMBER, OPLS-AA, CVFF, DREIDING, and IFF. The Lennard-Jones potential is
Propiram (561 words) [view diff] exact match in snippet view article find links to article
increases potency by 45x compared to the title compound and 3D overlay using CHARMM shows that this class overlays the fentanyl scaffold in the positioning
Intrinsically disordered proteins (5,442 words) [view diff] exact match in snippet view article find links to article
parameters using available NMR data for disordered proteins. (examples are CHARMM 22*, CHARMM 32, Amber ff03* etc.) MD simulations restrained by experimental parameters
Screened Coulomb potentials implicit solvent model (97 words) [view diff] exact match in snippet view article find links to article
derive a continuum model of solvent effects suitable for computer simulations of small and large molecular systems. An essay on SCP-ISM CHARMM website
Protein pKa calculations (1,820 words) [view diff] case mismatch in snippet view article find links to article
Chem. B vol 115 pp. 10346–59 doi 10.1021/jp204644h AccelrysPKA Accelrys CHARMm based pKa calculation H++ Poisson–Boltzmann based pKa calculations MCCE
David J (1,998 words) [view diff] case mismatch in snippet view article find links to article
The Birth Caul by David J/Alan Moore/Tim Perkins Released: 1996 Label: Charmm Records Format: CD The Moon and Serpent Grand Egyptian Theater of Marvels
Poisson–Boltzmann equation (4,073 words) [view diff] exact match in snippet view article find links to article
solver MIBPB Matched Interface & Boundary based Poisson–Boltzmann solver CHARMM-GUI: PBEQ Solver AFMPB Adaptive Fast Multipole Poisson–Boltzmann Solver
Protein engineering (7,065 words) [view diff] exact match in snippet view article find links to article
energy. some examples of ab initio methods are AMBER, GROMOS, GROMACS, CHARMM, OPLS, and ENCEPP12. General steps for ab initio methods begin with the
Case Western Reserve University (9,905 words) [view diff] case mismatch in snippet view article find links to article
Schrödinger, LAMMPS, Gaussian, NEURON, MCell, Python, Qhull, Sundials, Charmm/qchem, Rosetta, Gromacs, NAMD, C, C++, Fortran. Residence halls are divided
List of Family Affairs characters (10,893 words) [view diff] case mismatch in snippet view article find links to article
that Pete serves up when he needs to get his own way. He can turn on the charmm like a tap, and he frequently does." Fellow columnist Emma Pomfret observed