NU Research Week - II

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https://testres.nu.edu.kz/handle/123456789/411
These proceedings present abstract of the projects conducted at Nazarbayev University and presented at the NU Research Week-II conference which was held in Astana on November 24-28, 2014. The purpose of the conference was to present the research conducted at NU, as well as to foster links for collaboration. This event also gave an opportunity for undergraduate, Master and PhD students to familiarise themselves with the variety of research topics available at NU and meet with their participants. During the Conference over 200 papers were presented. They focus on flagship programs within the three strategic multi-disciplinary thematic pillars: 1) Healthier and longer life; 2) Earth observation, exploration and conservation; 3) Socio-economic development. These pillars leverage the institutional strengths, and are aligned to the needs and strategic directions of the Republic of Kazakhstan with an expectation of exciting discoveries at the research frontiers.

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Browsing NU Research Week - II by Subject "3D structures"

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    Development and testing of new force fields for molecular dynamics simulations
    (Nazarbayev University, 2014) Balabaev, N. K.; Finkelstein, A. V.; Galzitskaya, O. V.; Garbuzynskiy, S. O.; Glyakina, A. V.; Lobanov, M. Yu.; Matkarimov, B.
    Recent progress in modeling of protein folding in Dr. Shaw laboratory has been achieved only after some improvements of potentials of covalent forces, taken from the standard AMBER force field; and still, the force field used is not quite satisfactory to reproduce folded structures of some larger proteins, having significant, about 5A, RMS deviation between the computed and experimentally determined 3D structures. The objective of this research is to develop and test new polarizable atomic force fields (FFs) for "in-vacuum" and "in-water" non-bonded interactions based on AMBER ff99SBILDN force fields, improved by inclusion of new terms. FFs parameter optimization will be done using our set of molecular crystals with crystallographic data from the Cambridge Structural Database and sublimation/solvation thermodynamics characteristics from various sources.