A vibrational entropy term for DNA docking with autodock
Sign Up to like & getrecommendations! Published in 2018 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2018.03.027
Abstract: DNA interacts with small molecules, from water to endogenous reactive oxygen and nitrogen species, environmental mutagens and carcinogens, and pharmaceutical anticancer molecules. Understanding and predicting the physical interactions of small molecules with DNA via docking… read more here.
Keywords: vibrational entropy; dna; entropy term; small molecule ... See more keywords
Kinematic Vibrational Entropy Assessment and Analysis of SARS CoV-2 Main Protease
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00126
Abstract: The three-dimensional conformations of a protein influence its function and select for the ligands it can interact with. The total free energy change during protein-ligand complex formation includes enthalphic and entropic components, which together report… read more here.
Keywords: cov main; vibrational entropy; entropy; analysis ... See more keywords
Vibrational Entropy of Crystalline Solids from Covariance of Atomic Displacements
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DOI: 10.3390/e24050618
Abstract: The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from which we obtain… read more here.
Keywords: crystalline solids; covariance; vibrational entropy; entropy ... See more keywords