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On Some Problems in Quantum Pharmacology I. The Partition Functions
(John Wiley and Sons, Inc., 1982-11-05)
We performed an analysis of the drug-receptor equilibrium constant, Ki =
{Q,,,Q;tQ,'} exp (-A&JkT). It is shown that, for a group of nonrotating molecules, we may
consider the product of the partition functions as constant ...
THEORETICAL STUDY OF THE OPIOID RECEPTOR SELECTIVITY OF SOME 7-ARYLIDENENALTREXONES
(Sociedad Chilena de Química, 2003)
Modeling the Drug- Receptor Interaction in Quantum Pharmacology
(Kluwer Academic Publishers, 1989)
Quantum chemical study of the relationships between Electronic structure and pharmacokinetic Profile, inhibitory strength toward Hepatitis c virus ns5b Polymerase and hcv replicons of Indole-based Compounds
(Sociedad Chilena de Quimica, 2013)
This paper uses newly developed and extended quantum chemical methods in an attempt to advance the knowledge of the relationship between the variation of several local atomic descriptors of the electronic structure and the ...
A THEORETICAL STRUCTURE-AFFINITY RELATIONSHIP STUDY OF SOME CANNABINOID DERIVATIVES
(Sociedad Chilena de Química, 2008)
Metal-ion effects on the polarization of metal-bound water and infrared vibrational modes of the coordinated metal center of Mycobacterium tuberculosis pyrazinamidase via quantum mechanical calculations
(American Chemical Society, 2014)
Mycobacterium tuberculosis pyrazinamidase (PZAse) is a key enzyme to activate the pro-drug pyrazinamide (PZA). PZAse is a metalloenzyme that coordinates in vitro different divalent metal cofactors in the metal coordination ...
Artemisinin derivatives with antimalarial activity against Plasmodium falciparum designed with the aid of quantum chemical and partial least squares methods
(Wiley-v C H Verlag GmbhWeinheimAlemanha, 2003)
A DFT Study of the Inhibition of the Papain-like Protease (PLpro) from the SARS Coronavirus by a Group of 4-Piperidinecarboxamide Derivatives
(2014)
We present an analysis of the relationships between the electronic structure and the SARS
coronavirus papain-like protease inhibitory capacity of a series of 4-piperidinecarboxamide derivatives. The
electronic structure ...