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... Among the methods of theoretical investigation of coordination compounds, molecular mechanics seems to be an optimal choice. However, conventional MM force fields typically do lack metal-related force field parameters. ... Let us calculate (MM) energy gradient for experimental structures using purely organic force field with no metal-dependent terms. ... In other words, thus calculated forces give an "imprint" for the derivation of metal-dependent forces. ...

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Russian Journal of Coordination Chemistry, Vol. ... The Molecular Mechanic Approach to Coordination Compounds: Force Field Based on the Gillespie-Kepert Model . ... Abstract - The set of parameters for calculating the geometry of coordination compounds is suggested on the basis of the molecular mechanic approach complemented by the Gillespie-Kepert model. ...

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... Nonlinear Effects in Ultrasonic Transmission in Atomic Force Microscope Contacts . ... In Atomic Force Microscopy (AFM), the forces between a sharp tip and a surface of a sample determine the contrast observed in imaging. ... The eigenfrequencies of these modes depend on the forces acting between the tip and the sample surface. In case of a contacting tip a situation can be achieved where the Hertzian contact stiffness is prevailing. ...

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О лаборатории . ... Лаборатория теоретической биофизики . ... ERG group members work with different types of molecules and consequently added new atomtypes into classical OPLS-AA distributed with GROMACS. Now the ERG patch of OPLS-AA force field is published at bitbucket as a repository. ... Нет комментариев " OPLS-AA patch for different types of molecules " . ... OPLS-AA patch for different types of molecules . ... OPLS-AA? in All-atom automatic OPLS-AA topology? ... 2016 ERG Research Group . ...

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