Molecular Perception for Visualization and Computation: The Proxima Library
作者： Federico Lazzari , Andrea Salvadori , Giordano Mancini , Vincenzo Barone
关键词: Visualization 、 Third party 、 Computer science 、 Perception 、 Feature (computer vision) 、 Computation 、 Human–computer interaction
摘要: … providing the functionalities needed for the first steps of molecular modeling studies. It thus stands at the boundary between visualization and computation. The purpose of the present …
acs.org
sci-hub.se 参考文章(23)
J. D. Horton, A polynomial-time algorithm to find the shortest cycle basis of a graph SIAM Journal on Computing. ,vol. 16, pp. 358- 366 ,(1987) , 10.1137/0216026
Elbert J. Little, Mark M. Jones, A complete table of electronegativities Journal of Chemical Education. ,vol. 37, pp. 231- ,(1960) , 10.1021/ED037P231
Christopher I. Bayly, Piotr Cieplak, Wendy Cornell, Peter A. Kollman, A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model The Journal of Physical Chemistry. ,vol. 97, pp. 10269- 10280 ,(1993) , 10.1021/J100142A004
Bo Tao Fan, Annick Panaye, Jean Pierre Doucet, Alain Barbu, Ring perception. A new algorithm for directly finding the smallest set of smallest rings from a connection table Journal of Chemical Information and Computer Sciences. ,vol. 33, pp. 657- 662 ,(1993) , 10.1021/CI00015A002
Marco Pagliai, Gianni Cardini, Roberto Righini, Vincenzo Schettino, Hydrogen bond dynamics in liquid methanol Journal of Chemical Physics. ,vol. 119, pp. 6655- 6662 ,(2003) , 10.1063/1.1605093
Johann Gasteiger, Mario Marsili, ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGES Tetrahedron. ,vol. 36, pp. 3219- 3228 ,(1980) , 10.1016/0040-4020(80)80168-2
Sandeep Patel, Charles L. Brooks, CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations. Journal of Computational Chemistry. ,vol. 25, pp. 1- 16 ,(2004) , 10.1002/JCC.10355
Marcus D Hanwell, Donald E Curtis, David C Lonie, Tim Vandermeersch, Eva Zurek, Geoffrey R Hutchison, Avogadro: an advanced semantic chemical editor, visualization, and analysis platform Journal of Cheminformatics. ,vol. 4, pp. 17- 17 ,(2012) , 10.1186/1758-2946-4-17
A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard, W. M. Skiff, UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Journal of the American Chemical Society. ,vol. 114, pp. 10024- 10035 ,(1992) , 10.1021/JA00051A040
Junmei Wang, Romain M Wolf, James W Caldwell, Peter A Kollman, David A Case, None, Development and testing of a general amber force field. Journal of Computational Chemistry. ,vol. 25, pp. 1157- 1174 ,(2004) , 10.1002/JCC.20035