Results 261 to 270 of about 1,381,598 (313)
A Systematic Benchmark Study of Free Energy Methods for Quantifying Light-Responsive Binding Affinities of Photoswitchable Antagonists of Beta-Adrenergic Receptors. [PDF]
J Med ChemKhavani M +4 more
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Architecture-Independent Absolute Solvation Free Energy Calculations with Neural Network Potentials. [PDF]
J Phys Chem LettPicha AK +4 more
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Benchmarking free energy calculations: Analysis of single and double mutations across two simulation software platforms for two protein systems. [PDF]
PLoS OneGupta S, Sun Q, Levy RM.
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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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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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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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Potential Energy and Free Energy Landscapes
The Journal of Physical Chemistry B, 2006Familiar concepts for small molecules may require reinterpretation for larger systems. For example, rearrangements between geometrical isomers are usually considered in terms of transitions between the corresponding local minima on the underlying potential energy surface, V.
David J, Wales, Tetyana V, Bogdan
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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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