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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 99, 2001 - Issue 8
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Original Articles

Statistical thermodynamics of hindered rotation from computer simulations

EUGENE DEMCHUK Health Effects Laboratory Division, National Institute for Occupational Safety and Health, Morgantown, WV, 26505-2888, USA; School of Pharmacy, West Virginia University, Morgantown, WV, 26506-9500, USA
&
HARSHINDER SINGH Department of Statistics, West Virginia University, Morgantown, WV, 26506-6330, USA
Pages 627-636 | Received 11 Jul 2000, Accepted 22 Nov 2000, Published online: 16 Nov 2009

Citations (13)

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Read on this site (3)

Ashis Sengupta & Fidelis I. Ugwuowo. (2011) A Classification Method for Directional Data with Application to the Human Skull. Communications in Statistics - Theory and Methods 40:3, pages 457-466.
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HARSHINDER SINGH, NEERAJ MISRA & SHENGQIAO LI. (2005) Estimation of Order Restricted Concentration Parameters of von Mises Distributions. Communications in Statistics - Simulation and Computation 34:1, pages 21-40.
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Harshinder Singh, Neeraj Misra, Vladimir Hnizdo, Adam Fedorowicz & Eugene Demchuk. (2003) Nearest Neighbor Estimates of Entropy. American Journal of Mathematical and Management Sciences 23:3-4, pages 301-321.
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Articles from other publishers (10)

Samuel Genheden & Ulf Ryde. (2012) Will molecular dynamics simulations of proteins ever reach equilibrium?. Physical Chemistry Chemical Physics 14:24, pages 8662.
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Neeraj Misra, Harshinder Singh & Vladimir Hnizdo. (2010) Nearest Neighbor Estimates of Entropy for Multivariate Circular Distributions. Entropy 12:5, pages 1125-1144.
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R. M. Mnatsakanov, N. Misra, Sh. Li & E. J. Harner. (2008) K n -nearest neighbor estimators of entropy. Mathematical Methods of Statistics 17:3, pages 261-277.
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Kanti V. Mardia, Gareth Hughes, Charles C. Taylor & Harshinder Singh. (2009) A multivariate von mises distribution with applications to bioinformatics. Canadian Journal of Statistics 36:1, pages 99-109.
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David D. L. Minh, Donald Hamelberg & J. Andrew McCammon. (2007) Accelerated entropy estimates with accelerated dynamics. The Journal of Chemical Physics 127:15.
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Benjamin J. Killian, Joslyn Yundenfreund Kravitz & Michael K. Gilson. (2007) Extraction of configurational entropy from molecular simulations via an expansion approximation. The Journal of Chemical Physics 127:2.
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Vladimir Hnizdo, Eva Darian, Adam Fedorowicz, Eugene Demchuk, Shengqiao Li & Harshinder Singh. (2006) Nearest‐neighbor nonparametric method for estimating the configurational entropy of complex molecules. Journal of Computational Chemistry 28:3, pages 655-668.
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Pablo Echenique, Iván Calvo & J. L. Alonso. (2006) Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the alanine dipeptide. Journal of Computational Chemistry 27:14, pages 1733-1747.
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Eva Darian, Vladimir Hnizdo, Adam Fedorowicz, Harshinder Singh & Eugene Demchuk. (2005) Estimation of the absolute internal‐rotation entropy of molecules with two torsional degrees of freedom from stochastic simulations. Journal of Computational Chemistry 26:7, pages 651-660.
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Vladimir Hnizdo, Adam Fedorowicz, Harshinder Singh & Eugene Demchuk. (2003) Statistical thermodynamics of internal rotation in a hindering potential of mean force obtained from computer simulations. Journal of Computational Chemistry 24:10, pages 1172-1183.
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