Article-Journal

Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm
A force field that accounts for the quantum chemical reality of interacting atoms must include Coulomb interactions between bonded …
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Interdomain Conformations in the Full-Length MMP-2 Enzyme Explored by Protein-Protein Docking Calculations Using pyDock
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Ketone-Alcohol Hydrogen-Transfer Equilibria: Is the Biooxidation of Halohydrins Blocked?
AbstractTo ensure the quasi‐irreversibility of the oxidation of alcohols coupled with the reduction of ketones in a hydrogen‐transfer …
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Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase-2: Molecular dynamics and QM/MM calculations
AbstractHerein, we examine computationally the binding and hydrolysis reaction of the MMP‐2 enzyme with two peptide substrates selected …
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Strong In Vitro Activities of Two New Rifabutin Analogs against Multidrug-Resistant Mycobacterium tuberculosis
ABSTRACT Two new rifabutin analogs, RFA-1 and RFA-2, show high in vitro antimycobacterial activities against Mycobacterium tuberculosis …
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Theoretical study of small clusters of indium oxide: InO, In2O, InO2, In2O2
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Understanding Regioselective Cleavage in Peptide Hydrolysis by a Palladium(II) Aqua Complex: A Theoretical Point of View
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A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space
We show in this article how for single-determinant wave functions the one-electron functions derived from the diagonalization of the …
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Bases for Understanding Polymerization under Pressure: The Practical Case of CO2
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Bond metallicity of materials from real space charge density distributions
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