Molecular docking of α-cyclodextrin inclusion complexes by genetic algorithm and empirical binding free energy function

2001 ◽  
Vol 342 (3-4) ◽  
pp. 387-396 ◽  
Author(s):  
Wensheng Cai ◽  
Baoyun Xia ◽  
Xueguang Shao ◽  
Qingxiang Guo ◽  
B. Maigret ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Free Energy ◽  
Molecular Docking ◽  
Inclusion Complexes ◽  
Energy Function ◽  
Binding Free Energy ◽  
Free Energy Function ◽  
Cyclodextrin Inclusion Complexes ◽  
Cyclodextrin Inclusion

scholarly journals Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

1998 ◽  
Vol 19 (14) ◽  
pp. 1639-1662 ◽  
Author(s):  
Garrett M. Morris ◽  
David S. Goodsell ◽  
Robert S. Halliday ◽  
Ruth Huey ◽  
William E. Hart ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Free Energy ◽  
Energy Function ◽  
Binding Free Energy ◽  
Free Energy Function ◽  
Lamarckian Genetic Algorithm ◽  
Automated Docking

ChemInform Abstract: Free Energy Calculations for Cyclodextrin Inclusion Complexes

ChemInform ◽  
2011 ◽  
Vol 42 (30) ◽  
pp. no-no
Author(s):  
Wen Sheng Cai ◽  
Teng Wang ◽  
Ying Zhe Liu ◽  
Peng Liu ◽  
Christophe Chipot ◽  
...  
Keyword(s):  
Free Energy ◽  
Inclusion Complexes ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Cyclodextrin Inclusion Complexes ◽  
Cyclodextrin Inclusion

Molecular interactions of α-cyclodextrin inclusion complexes using a genetic algorithm

2001 ◽  
Vol 535 (1-3) ◽  
pp. 115-119 ◽  
Author(s):  
Wensheng Cai ◽  
Baoyun Xia ◽  
Xueguang Shao ◽  
Qingxiang Guo ◽  
B. Maigret ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Inclusion Complexes ◽  
Molecular Interactions ◽  
Cyclodextrin Inclusion Complexes ◽  
Cyclodextrin Inclusion

Free Energy Calculations for Cyclodextrin Inclusion Complexes

2011 ◽  
Vol 15 (6) ◽  
pp. 839-847 ◽  
Author(s):  
Wen Sheng Cai ◽  
Teng Wang ◽  
Ying Zhe Liu ◽  
Peng Liu ◽  
Christophe Chipot ◽  
...  
Keyword(s):  
Free Energy ◽  
Inclusion Complexes ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Cyclodextrin Inclusion Complexes ◽  
Cyclodextrin Inclusion

A canonical ensemble derivation of the McMillan-Mayer solution theory

1983 ◽  
Vol 48 (10) ◽  
pp. 2888-2892 ◽  
Author(s):  
Vilém Kodýtek
Keyword(s):  
Free Energy ◽  
Partition Function ◽  
Energy Function ◽  
Special Function ◽  
Helmholtz Free Energy ◽  
Canonical Ensemble ◽  
Free Energy Function ◽  
Solution Theory ◽  
Pure Solvent ◽  
The Common

A special free energy function is defined for a solution in the osmotic equilibrium with pure solvent. The partition function of the solution is derived at the McMillan-Mayer level and it is related to this special function in the same manner as the common partition function of the system to its Helmholtz free energy.

scholarly journals Run-and-Tumble Motion: The Role of Reversibility

2021 ◽  
Vol 183 (3) ◽  
Author(s):  
Bart van Ginkel ◽  
Bart van Gisbergen ◽  
Frank Redig
Keyword(s):  
Free Energy ◽  
Diffusion Coefficient ◽  
Large Deviations ◽  
Energy Function ◽  
Internal State ◽  
Rate Function ◽  
Free Energy Function ◽  
Large Deviations Principle ◽  
Preferred Direction ◽  
State Process

AbstractWe study a model of active particles that perform a simple random walk and on top of that have a preferred direction determined by an internal state which is modelled by a stationary Markov process. First we calculate the limiting diffusion coefficient. Then we show that the ‘active part’ of the diffusion coefficient is in some sense maximal for reversible state processes. Further, we obtain a large deviations principle for the active particle in terms of the large deviations rate function of the empirical process corresponding to the state process. Again we show that the rate function and free energy function are (pointwise) optimal for reversible state processes. Finally, we show that in the case with two states, the Fourier–Laplace transform of the distribution, the moment generating function and the free energy function can be computed explicitly. Along the way we provide several examples.

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