نتایج جستجو برای: molecular modelling

تعداد نتایج: 791082  

2009
FRANCESCO FRIGERIO Donato Milanese

The aggregation and solubility of asphaltenes are studied by classical molecular dynamics simulations. Average three-dimensional atomistic models are built on the basis of experimental data for the asphaltenes from a series of crude oil samples. The simulation of two such asphaltene models in four different solvents puts into evidence the formation of oligomeric clusters and gives clues to the ...

2001
Jack D. Dunitz

proposed there was the a-helix. Its formulation was the first and is still one of the greatest triumphs of speculative model building in molecular biology; it is the forerunner of the vast investment in computer-assisted molecular modeling in present-day research in structural chemistry. Nowadays, almost everyone is aware that the a-helix is right-handed (that is to say, if the thumb of the rig...

2012
Jerry Ray Dias

Z. Naturforsch. 53 a, 909-918 (1998); received August 24, 1998 Series of polyradical systems having a preponderance of common eigenvalues (strongly subspectral) are identified, and their structural relationships studied. A framework for the analysis and molecular modeling of graphite-related polymers is provided by an infinite two-dimensional mapping. Some analytical expressions are derived. Ar...

2013
Bahareh Honarparvar Hendrik G. Kruger Mahmoud E. S. Soliman Glenn E. M. Maguire Thavendran Govender

Increasing numbers of HIV infected patients along with severe treatment-associated complications and related deaths make the AIDS pandemic [1]. These inhibitors reduced the virus proliferation and this success made the HIV aspartic protease the prime target for AIDS therapies [2]. In this study, we present the first account of pentacycloundecane (PCU) lactam-peptide based HIV protease inhibitor...

Asha Hole Bhagyashri Sonawane Chintamani Jadhav Poonam Inamdar, Shashikant Bhandari,

The urgent need of neuraminidase inhibitors (NI) has provided an impetus for understanding the structure requisite at molecular level. Our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. The main objective of present study is to develop selective NI, with least toxicity and dru...

1997
Konrad Hinsen Jean-Pierre Ebel

The Molecular Modeling Toolkit is a library of Python modules and C extension modules that provides an object-oriented description of molecular systems and an implementation of the most common modeling techniques. It is one of the first large scientific applications implemented in Python. This article presents some aspects of its design and implementation that are typical for scientific applica...

2003
Goundla Srinivas John C. Shelley Steve O. Nielsen Dennis E. Discher Michael L. Klein

Goundla Srinivas,*,†,‡ John C. Shelley,§ Steve O. Nielsen,† Dennis E. Discher,⊥ and Michael L. Klein†,‡ Center for Molecular Modeling, Department of Chemistry, UniVersity of PennsylVania, Philadelphia, PennsylVania 19104-6323, Schroedinger, Inc., 1500 S.W. First AVenue, Suite 1180, Portland, Oregon 97201, Department of Chemical & Biomolecular Engineering, UniVersity of PennsylVania, Philadelphi...

2000
Yehudit Judy Dori Miri Barak

Model perception and understanding the spatial structure of organic molecules has been a source of difficulty for many chemistry students. To alleviate these problems we have introduced an innovative teaching/learning approach that employs a combination of virtual and physical models in an organic high school chemistry curriculum. We studied the effect of this approach on enhancing meaningful l...

2009
N. Hansen R. Krishna J. M. van Baten A. T. Bell F. J. Keil

Quantum Chemical Calculations, Molecular Simulations, and a Continuum Approach N. Hansen,*,† R. Krishna,‡ J. M. van Baten,‡ A. T. Bell,*,§ and F. J. Keil† Department of Chemical Engineering, Hamburg UniVersity of Technology, D-21073 Hamburg, Germany, Van’t Hoff Institute for Molecular Sciences, UniVersity of Amsterdam, 1018 WV Amsterdam, The Netherlands, and Department of Chemical Engineering, ...

Asha Hole Bhagyashri Sonawane Chintamani Jadhav Poonam Inamdar, Shashikant Bhandari,

The urgent need of neuraminidase inhibitors (NI) has provided an impetus for understanding the structure requisite at molecular level. Our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. The main objective of present study is to develop selective NI, with least toxicity and dru...

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