Results 31 to 40 of about 5,248,562 (283)

Thermodynamic Integration in 3n Dimensions Without Biases or Alchemy for Protein Interactions

Frontiers in Physics, 2020
Thermodynamic integration (TI), a powerful formalism for computing Gibbs free energy, has been implemented for many biophysical processes with alchemical schemes that require delicate human efforts to choose/design biasing potentials for sampling the ...
Liao Y. Chen
doaj   +1 more source

Sampling Free Energy Surfaces as Slices by Combining Umbrella Sampling and Metadynamics [PDF]

, 2016
Metadynamics (MTD) is a very powerful technique to sample high-dimensional free energy landscapes, and due to its self-guiding property, the method has been successful in studying complex reactions and conformational changes.
Awasthi, Shalini, Kapil, Venkat, Nair, Nisanth N.   +2 more
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Inquiries into the Nature of Free Energy and Entropy in Respect to Biochemical Thermodynamics [PDF]

, 2000
Free energy and entropy are examined in detail from the standpoint of classical thermodynamics. The approach is logically based on the fact that thermodynamic work is mediated by thermal energy through the tendency for nonthermal energy to convert ...
Barnes, Barnes, Benedicks, Bent, Born, Carnot, Clausius, Clinton Stoner, Davies, de Broglie, de Broglie, Debye, Denbigh, d’Abro, Edsall, Edsall, Einstein, Eisenberg, Fecht, Glasstone, Greer, Grunwald, Gurney, Hildebrand, Hinshelwood, Kaganov, Kauzmann, Kauzmann, Klein, Klotz, Leffler, Lewis, Lumry, Maron, Masterton, McQuarrie, Mehra, Moore, Pitzer, Simon, Valentiner, van’t Hoff, Zemansky, Zemansky   +43 more
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Molecular simulation of rapid translocation of cholesterol, diacylglycerol, and ceramide in model raft and nonraft membranes

Journal of Lipid Research, 2012
The translocation of lipids across membranes (flip-flop) is an important biological process. Slow exchange on a physiological timescale allows the creation of asymmetric distributions of lipids across cellular membranes.
W. F. Drew Bennett, D. Peter Tieleman
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Cluster expansion for the description of condensed state: crystalline cell approach

Condensed Matter Physics, 2018
A well-known cluster expansion, which leads to virial expansion for the free energy of low density systems, is modified in such a way that it becomes applicable to the description of condensed state of matter.
G.S. Bokun, M.F. Holovko
doaj   +1 more source

Targeted free energy perturbation

, 2001
A generalization of the free energy perturbation identity is derived, and a computational strategy based on this result is presented. A simple example illustrates the efficiency gains that can be achieved with this method.Comment: 8 pages + 1 color ...
A. Kitao, A.D. Bruce, A.D. Bruce, A.F. Voter, C. Jarzynski, C.H. Bennett, G. Hummer, G.M. Torrie, J.G. Kirkwood, J.R. Gullingsrud, K. Lum, M.A. Miller, R.W. Zwanzig, T. Schafer   +13 more
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Free Energy of ABJM Theory

, 2011
The free energy of ABJM theory has previously been computed in the strong and weak coupling limits. In this note, we report on results for the computation of the first non-vanishing quantum correction to the free energy, from the field theory side.
Aharony, Arnold, Arnold, Bagger, Bagger, Bagger, Bak, D'Hoker, Distler, Fotopoulos, Gaiotto, Garousi, Gross, Gubser, Gubser, Gubser, Gustavsson, Kapusta, Kim, Klebanov, Lambert, Maldacena, Smedbäck, Tseytlin, Van Raamsdonk, Vazquez-Mozo, Witten   +26 more
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Free Energy Landscape Of Simple Liquids Near The Glass Transition [PDF]

, 1999
Properties of the free energy landscape in phase space of a dense hard sphere system characterized by a discretized free energy functional of the Ramakrishnan-Yussouff form are investigated numerically. A considerable number of glassy local minima of the
Anderson P W, Anderson P W, Bouchaud J-P, Chandan Dasgupta, Daldoss G, Dasgupta C, Fulcher G S, Götze W, Hansen J-P, Jäckle J, Kauzmann W, Kirkpatrick T R, Oriol T Valls, Parisi G, Phillips W A, Valls O T, Vogel H, Wolynes P G   +17 more
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Construction and Numerical Realization of a Magnetization Model for a Magnetostrictive Actuator Based on a Free Energy Hysteresis Model

Applied Sciences, 2019
Giant magnetostrictive actuators (GMA) driven by giant magnetostrictive material (GMM) has some advantages such as a large strain, high precision, large driving force, fast response, high reliability, and so on, and it has become the research hotspot in ...
Zhen Yu, Chen-yang Zhang, Jing-xian Yu, Zhang Dang, Min Zhou   +4 more
doaj   +1 more source

Surface free energy and microarray deposition technology [PDF]

, 2007
Microarray techniques use a combinatorial approach to assess complex biochemical interactions. The fundamental goal is simultaneous, large-scale experimentation analogous to the automation achieved in the semiconductor industry.
Aussillous, Blossey, Cheran, Deegan, Deegan, Glen McHale, McHale, Wixforth, Wixforth   +8 more
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