Search Results - "Maple, Jon"

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins by Harder, Edward, Damm, Wolfgang, Maple, Jon, Wu, Chuanjie, Reboul, Mark, Xiang, Jin Yu, Wang, Lingle, Lupyan, Dmitry, Dahlgren, Markus K, Knight, Jennifer L, Kaus, Joseph W, Cerutti, David S, Krilov, Goran, Jorgensen, William L, Abel, Robert, Friesner, Richard A

“…The parametrization and validation of the OPLS3 force field for small molecules and proteins are reported. Enhancements with respect to the previous version…”
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Integrated Modeling Program, Applied Chemical Theory (IMPACT) by Banks, Jay L., Beard, Hege S., Cao, Yixiang, Cho, Art E., Damm, Wolfgang, Farid, Ramy, Felts, Anthony K., Halgren, Thomas A., Mainz, Daniel T., Maple, Jon R., Murphy, Robert, Philipp, Dean M., Repasky, Matthew P., Zhang, Linda Y., Berne, Bruce J., Friesner, Richard A., Gallicchio, Emilio, Levy, Ronald M.

“…We provide an overview of the IMPACT molecular mechanics program with an emphasis on recent developments and a description of its current functionality. With…”
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An ab Initio CFF93 All-Atom Force Field for Polycarbonates by Sun, Huai, Mumby, Stephen J, Maple, Jon R, Hagler, Arnold T

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A Polarizable Force Field and Continuum Solvation Methodology for Modeling of Protein−Ligand Interactions by Maple, Jon R, Cao, Yixiang, Damm, Wolfgang, Halgren, Thomas A, Kaminski, George A, Zhang, Linda Y, Friesner, Richard A

“…A polarizable force field, and associated continuum solvation model, have been developed for the explicit purpose of computing and studying the energetics and…”
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Pseudospectral Local Second-Order Møller−Plesset Methods for Computation of Hydrogen Bonding Energies of Molecular Pairs by Kaminski, George A, Maple, Jon R, Murphy, Robert B, Braden, Dale A, Friesner, Richard A

“…We present a methodology for computing the binding energy of molecular dimers based on extrapolation of pseudospectral local second-order Moller−Plesset (MP2),…”
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Ab Initio Atomic Polarizability Tensors for Organic Molecules by Ewig, Carl S, Waldman, Marvin, Maple, Jon R

“…A recently developed method for deriving anisotropic atomic dipole polarizability tensors has been employed to derive these terms for each of the atoms in…”
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Laser-induced phosphorescence spectrometry of halogenated naphthalene derivatives prepared in vapor-deposited parent molecule matrices by Pace, Charles F, Maple, Jon R

“…The analytical merits of laser-induced phosphorescence spectrometry for the multicomponent analysis of halogenated aromatic hydrocarbon derivatives have been…”
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Laser-induced fluorescence spectrometry of polycyclic aromatic hydrocarbons isolated in vapor-deposited n-alkane matrices by Maple, Jon R, Wehry, E. L, Mamantov, Gleb

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Laser-induced fluorescence spectrometry of aromatic hydrocarbon derivatives in vapor-deposited parent molecule matrixes by Pace, Charles F, Maple, Jon R

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Tow-Photon Excitation of Fluorescence Spectrometry of Methylnaphthalene Derivatives Prepared in a Low-Temperature Durence Crystal by Thornberg, Steven M, Maple, Jon R

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Matrix isolation site selection in fluorescence spectrometry of polar derivatives of polycyclic aromatic hydrocarbons by Maple, Jon R, Wehry, E. L

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Laser-induced fluorescence spectrometry of methylnaphthalene derivatives prepared in a low-temperature aromatic crystal by Thornberg, Steven M, Maple, Jon R

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Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds by Ewig, Carl S., Berry, Rajiv, Dinur, Uri, Hill, Jörg-Rüdiger, Hwang, Ming-Jing, Li, Haiying, Liang, Chris, Maple, Jon, Peng, Zhengwei, Stockfisch, Thomas P., Thacher, Thomas S., Yan, Lisa, Ni, Xiangshan, Hagler, Arnold T.

“…A class II valence force field covering a broad range of organic molecules has been derived employing ab initio quantum mechanical “observables.” The procedure…”
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Fluorescence photoselection of matrix isolated polycyclic aromatic hydrocarbons by Maple, Jon R, Wehry, E. L

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Schr\"odinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space by Stevenson, James M, Jacobson, Leif D, Zhao, Yutong, Wu, Chuanjie, Maple, Jon, Leswing, Karl, Harder, Edward, Abel, Robert

“…We have developed a neural network potential energy function for use in drug discovery, with chemical element support extended from 41% to 94% of druglike…”
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Derivation of Force Fields for Molecular Mechanics and Dynamics from ab initio Energy Surfaces by Maple, Jon R., Dinur, Uri, Hagler, Arnold T.

“…We present a technique for addressing the problem of deriving potential energy functions for the simulation of organic, polymeric, and biopolymeric systems, as…”
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Two-photon excitation of fluorescence spectrometry of methylnaphthalene derivatives prepared in a low-temperature durene crystal by THORNBERG, S. M, MAPLE, J. R

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Laser-induced fluorescence spectrometry of aromatic hydrocarbon derivatives in vapor-deposited parent molecule matrices by PACE, C. F, MAPLE, J. R

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