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Computer-aided drug design to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2 Computer-aided drug design has become an integral part of drug discovery and development efforts in the pharmaceutical and biotechnology industry, and is nowadays extensively used in the lead identification and lead ...
Calculation of Local Mode Frequencies (Partial Vibrational Density of States) from Classical or AB Initio Molecular Dynamics Simulations (2017)Development of analytic derivatives techniques in computational quantum chemistry has paved the way towards practically routine algorithms for computation of vibrational spectroscopic properties of even large molecular ...
Calculation of Anharmonic X-H Stretching Frequencies of Intramolecular Vibrational Chromophores Relevant to Atmospheric Chemistry (2017-07)Any serious attempt to understand the fundamental physical basis of processes responsible for climate changes must rely on an in-depth understanding of the physics and chemistry of molecular species which constitute Earth’s ...
(BRFAA, 2016-10-21)Principles of Computer-Aided Drug Design
(BRFAA, 2015-05-02)The main objective of this practical is to provide an overview of classical Molecu- lar Dynamics (MD) simulations and Normal Mode Analysis (NMA) by examining the protein Lysozyme within the framework of the NAMD program.