Results 221 to 230 of about 452,071 (254)

Effects of Conformational Distributions on Sigma Profiles in COSMO Theories

The Journal of Physical Chemistry A, 2005
The charge density or sigma profile of a solute molecule is an essential component in COSMO (conductor-like screen model) based solvation theories, and its generation depends on the molecular conformation used. The usual procedure is to determine the conformation of an isolated molecule, and assume that this is unchanged when the molecule is placed in ...
Shu, Wang, John M, Stubbs, J Ilja, Siepmann, Stanley I, Sandler   +3 more
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Sigma Receptor Binding Profile of a Series of Analgesic Tropane Derivatives

Archiv der Pharmazie, 2002
The binding profile on sigma receptor subtypes of a family of tropane derivatives, previously studied as analgesic and nootropic drugs, is reported. The results show that the sigma receptors are not involved in the enhancement of acetylcholine release and of the consequent analgesic activity of this class of drugs.
O. PREZZAVENTO, GUALTIERI, FULVIO, A. MARRAZZO, ROMANELLI, MARIA NOVELLA, G. RONSISVALLE, TEODORI, ELISABETTA   +5 more
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Sigma-Profile Database for Using COSMO-Based Thermodynamic Methods

Industrial & Engineering Chemistry Research, 2006
Thermodynamic methods based on conductor-like screening models (COSMO) originated from the use of solvation thermodynamics and computational quantum mechanics. These methods rely on sigma profiles specific to each molecule. A sigma profile is the probability distribution of a molecular surface segment having a specific charge density.
Eric Mullins, Richard Oldland, Y. A. Liu, Shu Wang, Stanley I. Sandler, Chau-Chyun Chen, Michael Zwolak, Kevin C. Seavey   +7 more
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Comments on “Performance of COSMO-RS with Sigma Profiles from Different Model Chemistries”

Industrial & Engineering Chemistry Research, 2008
Andreas Klamt
exaly   +2 more sources

Neuropharmacological profile of a selective sigma ligand, igmesine: a potential antidepressant

Neuropharmacology, 2001
Igmesine is a selective sigma (sigma(1)) ligand that was reported to exert antidepressant action through an unknown mechanism of action. A number of neurochemical measures were taken in this study in efforts to understand its mode of action. Following 21-day drug treatments, the actions of igmesine on a number of neurochemical measures were ...
H C, Akunne, K T, Zoski, S Z, Whetzel, J J, Cordon, R M, Brandon, F, Roman, T A, Pugsley   +6 more
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Neuropharmacological profile of a novel and selective ligand of the sigma site: SR 31742A

Neuropharmacology, 1993
The biochemical, electrophysiological and behavioural effects of SR 31742A, a novel and selective ligand of sigma sites in brain, labelled with (+)-[3H]3PPP (Ki = 5.3 +/- 0.3 nM), were investigated in rodents and compared with those of DA antagonists having (haloperidol) or not (spiroperidol) a high affinity for sigma sites. Like haloperidol but unlike
M, Poncelet, V, Santucci, R, Paul, C, Gueudet, S, Lavastre, J, Guitard, R, Steinberg, J P, Terranova, J C, Brelière, P, Soubrié   +9 more
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Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction

Journal of Chemical Theory and Computation, 2023
Sigma profiles are quantum-chemistry-derived molecular descriptors that encode the polarity of molecules. They have shown great performance when used as a feature in machine learning applications. To accelerate the development of these models and the construction of large sigma profile databases, this work proposes a graph convolutional network (GCN ...
Dinis O. Abranches, Edward J. Maginn, Yamil J. Colón   +2 more
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COSMO-SAC Sigma Profile Generation with Conceptual Segment Concept

Industrial & Engineering Chemistry Research, 2014
Solvation thermodynamics-based models for predicting liquid-phase nonidealities and fluid-phase equilibria are gaining attention in modern chemical process and product development. Among this class of thermodynamic models, COSMO-RS and COSMO-SAC are two variants used extensively in industry. A key input to these models is the so-called sigma profile, i.
Md Rashedul Islam, Chau-Chyun Chen
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Performance of COSMO-RS with Sigma Profiles from Different Model Chemistries

Industrial & Engineering Chemistry Research, 2007
In this article, a comparison of the performance of COSMO-SAC and COSMO-RS(Ol), using σ profiles generated by different quantum mechanic programs (Gaussian 03, Turbomole and DMol3) and different model chemistries, with respect to activity coefficients at infinite dilution and vapor−liquid equilibrium data of binary systems, is presented.
Tiancheng Mu, Jürgen Rarey, Jürgen Gmehling   +2 more
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A role for sigma binding in the antipsychotic profile of BMY 14802?

NIDA research monograph, 1993
BMY 14802 was identified as a potential antipsychotic drug in traditional model systems, and this identification was confirmed in modern behavioral and electrophysiological systems. The drug appears to be atypical as an antipsychotic in its lack of activity in models predictive of the potential to produce extrapyramidal side effects and tardive ...
D P, Taylor, M S, Eison, S L, Moon, R F, Schlemmer, U A, Shukla, C P, VanderMaelen, F D, Yocca, D J, Gallant, S H, Behling, C G, Boissard   +9 more
openaire   +1 more source