TY - JOUR
T1 - Accurate Estimation of the Entropy of Rotation-Translation Probability Distributions
AU - Fogolari, Federico
AU - Dongmo Foumthuim, Cedrix Jurgal
AU - Fortuna, Sara
AU - Soler, Miguel Angel
AU - Corazza, Alessandra
AU - Esposito, Gennaro
N1 - Funding Information:
This work was partly supported by Ministero dell''Istruzione, dell''Universita'' e della Ricerca (PRIN 2012A7LMS3_001). We acknowledge the CINECA Awards N. HP10CCSKB9 and N. HP10CLACPE (2014) and N. HP10CR4HEJ (2013) for the availability of high-performance computing resources and support. C.J.D.F. acknowledges the TRIL fellowship for having provided support during the first part of this work under the ICTP TRIL programme, Trieste, Italy. S.F. and M.A.S. have been supported by the ERC Advanced Grant "MoNaLiSA: QUIDPROQUO" (proposal no. 269025, 2011?2016, PI Prof. Giacinto Scoles).
Publisher Copyright:
© 2015 American Chemical Society.
PY - 2016/1/12
Y1 - 2016/1/12
N2 - The estimation of rotational and translational entropies in the context of ligand binding has been the subject of long-time investigations. The high dimensionality (six) of the problem and the limited amount of sampling often prevent the required resolution to provide accurate estimates by the histogram method. Recently, the nearest-neighbor distance method has been applied to the problem, but the solutions provided either address rotation and translation separately, therefore lacking correlations, or use a heuristic approach. Here we address rotational-translational entropy estimation in the context of nearest-neighbor-based entropy estimation, solve the problem numerically, and provide an exact and an approximate method to estimate the full rotational-translational entropy.
AB - The estimation of rotational and translational entropies in the context of ligand binding has been the subject of long-time investigations. The high dimensionality (six) of the problem and the limited amount of sampling often prevent the required resolution to provide accurate estimates by the histogram method. Recently, the nearest-neighbor distance method has been applied to the problem, but the solutions provided either address rotation and translation separately, therefore lacking correlations, or use a heuristic approach. Here we address rotational-translational entropy estimation in the context of nearest-neighbor-based entropy estimation, solve the problem numerically, and provide an exact and an approximate method to estimate the full rotational-translational entropy.
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U2 - 10.1021/acs.jctc.5b00731
DO - 10.1021/acs.jctc.5b00731
M3 - Article
C2 - 26605696
AN - SCOPUS:84954442396
SN - 1549-9618
VL - 12
SP - 1
EP - 8
JO - Journal of chemical theory and computation
JF - Journal of chemical theory and computation
IS - 1
ER -