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searching for CHARMM 10 found (62 total)

alternate case: cHARMM

Molecular modelling (1,377 words) [view diff] exact match in snippet view article find links to article

PK, Lemkul JA, et al. (January 2016). "CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive

Wonpil Im (314 words) [view diff] exact match in snippet view article find links to article

biology and material science. Im's group has led the development of the CHARMM-GUI webserver, a widely-used tool that makes generating the inputs required

Propiram (629 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 (6,004 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 (103 words) [view diff] exact match in snippet view article find links to article

continuum model of solvent effects suitable for computer simulations of small and large molecular systems. An essay on SCP-ISM CHARMM website v t e v t e

Cysteine (3,189 words) [view diff] exact match in snippet view article find links to article

Manuel; Kern, Nathan R.; Zacharias, Martin; Im, Wonpil (21 July 2020). "CHARMM-GUI supports the Amber force fields". The Journal of Chemical Physics. 153

David J (2,118 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

Protein pKa calculations (2,060 words) [view diff] case mismatch in snippet view article find links to article

Model. vol 63, iss 16, pp. 5169–5181 [1] AccelrysPKA[dead link] — Accelrys CHARMm based pKa calculation H++ — Poisson–Boltzmann based pKa calculations MCCE2

Poisson–Boltzmann equation (4,062 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 (7,502 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