Results 211 to 220 of about 1,367,655 (261)
On Free Energy Calculations in Drug Discovery. [PDF]
Acc Chem ResGhidini A, Serra E, Cavalli A.
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BindFlow: A Free, User-Friendly Pipeline for Absolute Binding Free Energy Calculations Using Free Energy Perturbation or MM(PB/GB)SA. [PDF]
J Chem Theory ComputLeón AM, Andersen L, Hub JS.
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Free-Energy Landscapes of HBV Hexamer Closure Reveal Key Structural Features of the Transition. [PDF]
J Chem Theory ComputFan Z +4 more
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Free energy perturbations in enzyme kinetic models reveal cryptic epistasis. [PDF]
PLoS Comput BiolBuda K, Tokuriki N.
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Molecular modeling design of antitrypanosomal pyrazolone derivatives targeting Chagas disease: QSAR, docking, molecular dynamics and free energy calculations. [PDF]
J Mol ModelSousa KKF +4 more
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Helvetica Chimica Acta, 2002
Many quantities that are standardly used to characterize a chemical system are related to free-energy differences between particular states of the system. By statistical mechanics, free-energy differences may be expressed in terms of averages over ensembles of atomic configurations for the molecular system of interest.
van Gunsteren, W. F. +2 more
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Many quantities that are standardly used to characterize a chemical system are related to free-energy differences between particular states of the system. By statistical mechanics, free-energy differences may be expressed in terms of averages over ensembles of atomic configurations for the molecular system of interest.
van Gunsteren, W. F. +2 more
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Proceedings of Data Compression Conference - DCC '96, 2002
We introduce a new approach to the problem of optimal compression when a source code produces multiple codewords for a given symbol. It may seem that the most sensible codeword to use in this case is the shortest one. However, in the proposed free energy approach, random codeword selection yields an effective codeword length that can be less than the ...
Brendan J. Frey, Geoffrey E. Hinton
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We introduce a new approach to the problem of optimal compression when a source code produces multiple codewords for a given symbol. It may seem that the most sensible codeword to use in this case is the shortest one. However, in the proposed free energy approach, random codeword selection yields an effective codeword length that can be less than the ...
Brendan J. Frey, Geoffrey E. Hinton
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Physical Review A, 1987
A new method is presented by which the quantum-mechanical free energy can be approximated quite effectively. This approximation is easy to handle and compares favorably with a recent proposal by Feynman and Kleinert. An extension to a many-particle system is discussed.
, Büttner, , Flytzanis
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A new method is presented by which the quantum-mechanical free energy can be approximated quite effectively. This approximation is easy to handle and compares favorably with a recent proposal by Feynman and Kleinert. An extension to a many-particle system is discussed.
, Büttner, , Flytzanis
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Nature Biotechnology, 2007
Prediction of a protein's affinity for a ligand has been improved through fundamental physical modeling.
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Prediction of a protein's affinity for a ligand has been improved through fundamental physical modeling.
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