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Friday, July 24, 2020 | History

6 edition of Molecular Interaction Fields found in the catalog.

Molecular Interaction Fields

Applications in Drug Discovery and ADME Prediction (Methods and Principles in Medicinal Chemistry)

  • 333 Want to read
  • 25 Currently reading

Published by Wiley-VCH .
Written in English

    Subjects:
  • Pharmaceutical technology,
  • Chemistry - Industrial & Technical,
  • Science,
  • Science/Mathematics,
  • Science / Chemistry / Technical & Industrial,
  • Data processing,
  • Pharmaceutical chemistry

  • Edition Notes

    ContributionsGabriele Cruciani (Editor), Raimund Mannhold (Series Editor), Hugo Kubinyi (Series Editor), Gerd Folkers (Series Editor)
    The Physical Object
    FormatHardcover
    Number of Pages328
    ID Numbers
    Open LibraryOL9052634M
    ISBN 103527310878
    ISBN 109783527310876

    Atomic Physics I. Major topics covered are: Ultracold atom: electron interaction, Laser sub cycle two dimensional electron momentum mapping using orthogonal two color fields, Magneto optical trapping of a diatomic molecule, Coherent magnon optics in a ferromagnetic spinor Bose-Einstein condensate, Nanophotonic quantum phase switch with a single atom, Exact equations of . Interaction Energies in Large Molecules and in Chemisorption Interaction Energies Among Molecular Fragments Potential Energy Surfaces and Force Fields in Large Molecules Potential Energy Functions of Global Variables Parametrized with Machine Learning Procedures References 5 Intermolecular States

    12 GRID-Derived Molecular Interaction Fields for Predicting the Site of Metabolism in Human Cytochromes Gabriele Cruciani, Yasmin Aristei, Riccardo Vianello, and Massimo Baroni Introduction The Human Cytochromes P CYPs Characterization using GRID Molecular Interaction Fields Description of the Method Many molecular beam studies measure the interactions of nuclear spins, magnetic and electric moments with atomic and molecular fields. The basic theories and energy calculations for such interactions are discussed in detail, including the effects of externally applied weak, intermediate, and strong fields.

    Title:Molecular Dynamics, Density Functional Theory, Pharmacophore Modeling, Molecular Interaction Fields and ADME/Tox Investigation of Novel Bioactive Compounds Interacting with CDK2 Surfaces VOLUME: 4 ISSUE: 1 Author(s):Fernanda P. Ferreira, Wagner F. Couto, Vanessa Fontana, Carlton A. Taft and Carlos H.T.P. Da Silva Affiliation:Faculdade de Ciencias Cited by: 3. Open3DGRID is an open-source software aimed at high-throughput generation of molecular interaction fields (MIFs).Open3DGRID can generate steric potential, electron density and MM/QM electrostatic potential fields; furthermore, it can import GRIDKONT binary files produced by GRID, CoMFA/CoMSIA fields (exported from SYBYL with the aid of a small SPL script), and MOE .


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Molecular Interaction Fields Download PDF EPUB FB2

About this book This unique reference source, edited by the world's most respected expert on molecular interaction field software, covers all relevant principles of the GRID force field and its applications in medicinal chemistry.

Molecular Interactions are attractive or repulsive forces between molecules and between non-bonded atoms. Molecular interactions are important in diverse fields of protein folding, drug design, material science, sensors, nanotechnology, separations, and origins of life.

Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction, Volume 27 [Cruciani, Gabriele, Mannhold, Raimund, Kubinyi, Hugo, Folkers, Gerd] on *FREE* shipping on qualifying offers. Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction, Volume 27Price: $ Molecular Interaction interaction between electrically neutral molecules or atoms; it determines the existence of liquids and molecular crystals and the difference between real and ideal gases and is manifested in various physical phenomena.

Molecular interaction depends on the distance r between the molecules and usually is described by the potential. Molecular Interaction Fields by Gerd Folkers,available at Book Depository with free delivery worldwide. Molecular Interaction Fields: Gerd Folkers: We use cookies to give you the best possible experience.5/5(1).

(source: Nielsen Book Data) Summary This unique reference source, edited by the world's most respected expert on molecular interaction field software, covers all relevant principles of the GRID force field and its applications in medicinal chemistry.

Get this from a library. Molecular interaction fields: applications in drug discovery and ADME prediction. [Gabriele Cruciani;] -- "This is the first reference source to cover all relevant principles of the GRID force field - the "workhorse" of computational pharmaceutical chemistry and the world standard for many software.

Molecular Interaction Fields covers all relevant principles of the GRID force field and its applications in medicinal chemistry. Features: Details 3D-QSAR, pharmacophore searches, docking studies, metabolism predictions and protein selectivity studies.

Descriptors were generated using the program GRID, and these descriptors are based on molecular interaction fields precomputed on a set of molecular fragments.

The new method was developed, trained, and cross-validated by using a large and Cited by: Robert J. Deeth, in Advances in Inorganic Chemistry, V Ligand Field Molecular Mechanics. Ligand field molecular mechanics (LFMM) merges conventional MM for the “organic” parts of a TM complex with an AOM treatment of the LFSE for the metal center (4).The LFSE only accounts for the effects of the d electrons and is infinitely negative at zero M-L distances so the FF must.

This unique reference source, edited by the worlds most respected expert on molecular interaction field software, covers all relevant principles of the GRID force field and its applications in medicinal chemistry.

Entire chapters on 3D-QSAR, pharmacophore searches, docking studies, metabolism predictions and protein selectivity studies, among others, offer a concise overview. Molecular Interaction Fields in ADME and Safety.

In book: Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction, Vol pp. Molecular Interactions. Much of medicinal chemistry is based on the optimisation or reduction of interactions between a small molecule and a variety of biomolecules, this can be increasing the affinity of a ligand for a receptor or reducing affinity for some undesired off-target interaction such as HERG or CYPWhilst the overall physicochemical properties of the molecule can have a.

Figure rations of (a) CoMFA molecular interaction and (b) CoMSIA molecular similarity field contour surfaces depicting steric (yellow/green) and electrostatic (red/blue) changes correlated to activity for a series of 32 elastase inhibitors (pK i =–) overlaid on one of the active congeners in the series.

Both models were derived from MCP-based overlays of each. Intermolecular forces (IMF) are the forces which mediate interaction between molecules, including forces of attraction or repulsion which act between molecules and other types of neighboring particles, e.g.

atoms or olecular forces are weak relative to intramolecular forces – the forces which hold a molecule together.

For example, the covalent bond, involving sharing. In a classical approach materials science is mainly dealing with interatomic interactions within molecules, without paying much interest on weak intermolecular interactions.

However, the variety of structures actually is the result of weak ordering because of noncovalent interactions.

Indeed, for self-assembly to be possible in soft materials, it is evident that forces between molecules. Introduction To The Physics of Atoms, Molecules and Photons. These lecture notes have been prepared to give an introduction into the foundations of atomic and molecular physics with an emphasis on the interaction of these atomic systems with light, and in more general, with electromagnetic fields.

Molecular interaction. New York: New York Academy of Sciences, (OCoLC) Online version: Conference on Molecular Interaction ( New York, N.Y.). Molecular interaction. New York: New York Academy of Sciences, (OCoLC) Material Type: Conference publication, Internet resource: Document Type: Book, Internet Resource.

Request PDF | Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction, Volume 27 | IntroductionThe Human Cytochromes. This book is concerned with molecular electromagnetic properties and the interaction of molecules with static electric and magnetic fields as well as with the time-dependent fields of electromagnetic radiation.

It focuses on the definitions and quantum theory of these molecular properties as well as on the theory of the computational methods for calculating them. Molecular Discovery Ltd is a software company working in the area of drug discovery. Founded in by Peter Goodford, its aim was to provide the GRID software to scientists working in the field of Drug Design, and enabled one of the first examples of rational drug design with the discovery of Zanamivir in In combination with statistical methods such as GOLPE, GRID's method of Headquarters: Borehamwood.

This book draws together the principal ideas that form the basis of atomic, molecular, and optical science and engineering. It covers the basics of atoms, diatomic molecules, atoms and molecules in static and electromagnetic fields and nonlinear optics.Light-Matter Interaction draws together the principal ideas that form the basis of atomic, molecular, and optical science and engineering.

The book covers the basics of atoms, diatomic molecules, atoms and molecules in static and electromagnetic fields and nonlinear : $