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Interacting fields

Now the Lagrangean associated with the nuclear motion is not invariant under a local gauge transformation. Eor this to be the case, the Lagrangean needs to include also an interaction field. This field can be represented either as a vector field (actually a four-vector, familiar from electromagnetism), or as a tensorial, YM type field. Whatever the form of the field, there are always two parts to it. First, the field induced by the nuclear motion itself and second, an externally induced field, actually produced by some other particles E, R, which are not part of the original formalism. (At our convenience, we could include these and then these would be part of the extended coordinates r, R. The procedure would then result in the appearance of a potential interaction, but not having the field. ) At a first glance, the field (whether induced internally... [Pg.151]

Historically, ligand structure-based design has been the most widely used approach to the design of target-directed chemical libraries. Methods that start from hits or leads are among the most diverse, ranging from 2D substructure search and similarity-based techniques to analysis of 3D pharmacophores and molecular interaction fields (Fig. 15.2). [Pg.355]

Figure 15.2 Historical progress of ligand structure-based approaches from substructure search to analysis of 3-dimensional molecular interaction fields. Figure 15.2 Historical progress of ligand structure-based approaches from substructure search to analysis of 3-dimensional molecular interaction fields.
Cruciani G, editor. Molecular interaction fields (Vol. 27 of Mannhold R, Kubinyi... [Pg.423]

Clark RD et al. (2004) Modelling in vitro hepatotoxicity using molecular interaction fields and SIMCA. J Mol Graph Model 22(6) 487-497... [Pg.98]

Fig. 1.3 A survey of molecular properties molecular interaction fields MEPs, molecular based on their interdependence and the electrostatic potentials PK,... Fig. 1.3 A survey of molecular properties molecular interaction fields MEPs, molecular based on their interdependence and the electrostatic potentials PK,...
Recognition Forces and Molecular Interaction Fields (MIFs)... [Pg.9]

Goodford, P. J. The basic principles of GRID. In Molecular Interaction Fields Application in Drug Discovery and ADME Prediction (Methods and Principles in Medicinal Chemistry), Cruciani, G., Mannhold, R. Kubinyi, H., Folkers, G. [Pg.152]

A, B and V are constant for a given solute (Eig. 12.4 shows the value of A, 0.78, for atenolol). This means that the balance between intermolecular forces varies with the system investigated as would be expected from a careful reading of Section 12.1.1.3. This can also be demonstrated by using a completely different approach to factorize log P, i.e. a computational method based on molecular interaction fields [10]. Volsurf descriptors [11] have been used to calculate log P of neutral species both in n-octanol-water and in alkane-water [10]. [Pg.323]

Mannhold R, Berellini G, Carosati E, Benedetti P (2005) In Craciani G (ed) Molecular interaction fields in drag discovery (Methods and Principles in Medicinal Chemistry), vol 27. Wiley, Weinheim, Germany, p 173... [Pg.120]

Goodford P (2006) In Cruciani G, Mannhold R, Kubinyi H, Folkers G (eds) Molecular interaction fields applications in drug discovery and ADME prediction. Wiley, New York, p 3... [Pg.123]

All human relationships are containers of emotional life, but what are the structures underlying them Nathan Schwartz-Sal ant looks at all kinds of relationships through an analyst s eye. By analogy with the ancient system of alchemy he shows how states of mind can undermine our relationships - in marriage, in creative work, in the workplace -and become transformative when brought to consciousness. It is only by learning how to access the interactive field of our relationships that we can enter this transformative process and explore its mysterious potential for self-realization... [Pg.423]

The interaction of drug molecules with biological membranes is a three-dimensional (3D) recognition that is mediated by surface properties such as shape, Van der Waals forces, electrostatics, hydrogen bonding, and hydrophobicity. Therefore, the GRID force field [5-7], which is able to calculate energetically favorable interaction sites around a molecule, was selected to produce 3D molecular interaction fields. [Pg.408]

A molecular field involves mapping the chemical forces between an interacting partner and a target (macro)molecule. As the information contained in 3D molecular fields is related to the interacting molecular partners, the amount of information in molecular interaction fields (MIFs) is in general superior to other mono-dimensionally or bi-dimensionally computed molecular descriptors. [Pg.408]

Fig. 17.1. Multivariate characterization with VolSurf descriptors. Molecular Interaction Fields (MIF shaded areas) are computed from the 3D-molecular structure. MIFs are transformed in a table of descriptors, and statistical multivariate analysis is performed. Fig. 17.1. Multivariate characterization with VolSurf descriptors. Molecular Interaction Fields (MIF shaded areas) are computed from the 3D-molecular structure. MIFs are transformed in a table of descriptors, and statistical multivariate analysis is performed.
Cruciani et al. [92] have developed the program Metasite for the prediction of the site of oxidative metabolism by CYP450 enzymes. Metasite uses GRID molecular interaction fields to fingerprint both structures of CYP450s (from homology models or crystal structures) and test substrates and then matches the fields. Zhou et al. [93] showed that Metasite was able to correctly predict the site(s) of metabolism 78% of the time for 227 CYP3A4 substrates. Caron et al. [94] used Metasite to predict the oxidative metabolism of seven statins. [Pg.464]

Figure 12.2 The X-ray structure of human UGT2B7 (left) showing the UDPGA-binding site (left), and their molecular interaction fields (right) obtained using GRID force field [21], showing the large cavity and the hydrophilic regions (in blue). Figure 12.2 The X-ray structure of human UGT2B7 (left) showing the UDPGA-binding site (left), and their molecular interaction fields (right) obtained using GRID force field [21], showing the large cavity and the hydrophilic regions (in blue).
Figure 12.3 Rigid and flexible molecular interaction field maps with the hydrogen probe in the active-site cavity for CYP2C9 and UCT2B7 enzymes. It is worth noting that, with flexible side chains, the overall cavity volume changes considerably. This demonstrates the important role played by MIF-flexibility calculations in enzyme-substrate recognition. Figure 12.3 Rigid and flexible molecular interaction field maps with the hydrogen probe in the active-site cavity for CYP2C9 and UCT2B7 enzymes. It is worth noting that, with flexible side chains, the overall cavity volume changes considerably. This demonstrates the important role played by MIF-flexibility calculations in enzyme-substrate recognition.
Cruciani, G., Aristei, Y., Vianello, R. and Baroni, M. (2005) GRID-derived molecular interaction fields for predicting the site of metabolism in human cytochromes, in Molecular Interaction Fields (ed. G. Cruciani) Wiley-VCH Verlag GmbH, Weinheim, pp. 273-290. [Pg.291]

Wolohan P.R.N. Clark R.D. Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA. Journal of Computer-Aided Molecular Design, 2003, 17 (1), 65-76. [Pg.72]

In Equations 2.17-2.19, the Boltzmann factor contains contributions arising from the different interactions considered by the molecular theory. For example, 7t(z) and /(z) represent the repulsive and electrostatic interaction fields at z. It should be stressed that these fields are unknowns for the theory and that they depend on the distribution of all the different species across the film, that is. Equations 2.17-2.19. This has two consequences. First, a self-consistent solving process must be used, which means that simplicity is sacrificed in the theory in order to study the system in all its molecular complexity. Second, their interactions in the system are highly coupled and nonlocal [157]. [Pg.94]

In this expression, K is the thermodynamic equilibrium constant, which can be multiplied by Na/p (with Na equal to Avogadro s number) to obtain the commonly used equilibrium constants based on the molar bulk concentration reference state. It is important to note that the exponential term in the right-hand side of Equations 2.20 and 2.21 is an activity coefficient term. This term depends on the interaction field n z), which is nonlocal and therefore it couples with all the interactions and chemical equilibria in all regions of the film. [Pg.94]


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51/ algebra atom-field interaction

Adsorption Interaction Fields

Alignment-independent Descriptors from Molecular Interaction Fields

An Overview of Quantum Electrodynamics and Matter-Radiation Field Interaction

Anchoring director-field interactions

Applicability of Force Fields to Reproduce Ab Initio Noncovalent Interactions Involving Aromatic Groups

Atom-cavity-field interaction

Atom-field interaction

Biophysical mechanisms of EM-field interaction

CYPs Characterization using GRID Molecular Interaction Fields

Calculation and Application of Molecular Interaction Fields

Calculation of the Molecular Interaction Field

Cavity fields interaction

Correlation field interaction

Coulomb interaction/integral force fields

Crystal field configuration interaction

Crystal-field interaction equivalent operators

Crystal-field interactions

Descriptor GRID molecular interaction fields

Diffusion layer flow field interaction

Dipole operator interaction with radiation field

Direct reaction field dispersion interaction

Director-field interactions, distortions

Distortions due to Direct Interaction of a Field with the Director

Drug molecular interaction field

Elastic stress field, interaction with

Electric field gradient quadrupole interaction

Electric field interactions

Electric-field-gradient tensor quadrupolar interactions

Electrical field gradient interaction

Electrical field gradient interaction quadrupole-inner

Electrical fields, membrane interactions

Electromagnetic field interaction with atom

Electrostatic field interaction

Electrostatic interactions force fields

Entangled states atom-field interaction

Exchange field interaction between

External field interaction

External field magnetic interaction parameters

Far-field interaction

Field-matter interaction, 0 electrodynamics

Field-molecule interaction

First-order crystal field interactions

Flow field interaction

Force fields interactions

Force fields protein-ligand interactions

Force fields torsion interactions

Frank energy, field interactions

GRID flexible molecular interaction fields

GRID force field interaction fields

GRID interaction fields

GRID molecular interaction fields

Hamiltonian describing interaction with an external field

High spins zero-field interaction

Interacting nanoparticle systems dipolar fields

Interacting nanoparticle systems field dynamics

Interacting nanoparticle systems magnetic field effects

Interaction Field Modified Hamiltonian method

Interaction Fields in ADME and Safety

Interaction Hamiltonian field

Interaction field

Interaction field

Interaction field strength

Interaction fields, GRID program

Interaction of Molecules with Electromagnetic Fields Higher Order Terms

Interaction of Two Conducting Drops in a Uniform External Electric Field

Interaction of quantized fields

Interaction with Strong Fields

Interaction with a radiofrequency field - the resonance phenomenon

Interaction with an electric field

Interaction with electromagnetic field

Interaction with electromagnetic field molecule

Interaction with static magnetic fields

Interaction with the rf field

Interactions half-field transition

Interactions of Electrons with Oscillating Electric Fields

Interactions self-consistent-field

Introduction to Interactions of Electric and Magnetic Fields with Ions

Ligand-field interaction

Local field factors interaction schemes

Magnetic field Zeeman interaction

Magnetic hyperfine field interactions

Matter-field interaction

Matter-radiation field interactions

Matter-radiation field interactions electrodynamics

Mean field approach (binary interaction

Mean-Field Approximations for Spin-Orbit Interaction

Mesoscale field-based models, applications interaction of two grafted monolayers

Molecular Interaction Fields (MIFs) VolSurf

Molecular Interaction Fields Transformation

Molecular interaction field -based

Molecular interaction field -based method

Molecular interaction fields

Molecule-electromagnetic field interaction

Moment-field interaction

Mossbauer spectroscopy electric field gradient interactions

Near field waste-water interactions

Near-field interaction

Orbital-magnetic field interaction

Pharmacophores molecular interaction fields

Poisson-Boltzmann reaction-field interaction

Post-self-consistent field configuration interaction

Progress in ADME Prediction Using GRID-Molecular Interaction Fields

Protein-electric field interaction, concentration

Pulse field gradient dipolar interaction

Quadrupole field gradient interactions

Radiation field, interaction with molecules

Recognition Forces and Molecular Interaction Fields (MIFs)

Resonance condition zero-field interactions

Screened Interaction Fields

Second-order crystal field interactions

Selectivity GRID molecular interaction fields

Self consistent reaction field properties, interaction

Self-consistent field calculations, solute-solvent interaction

Self-consistent field for molecular interactions

Self-consistent field method correlation interactions

Self-consistent field theory interactions between layers

Self-consistent field-configuration interaction

Self-consistent-field approximation configuration interaction

Self-consistent-field method interactions

Spin-magnetic field interaction

Spin-orbit interaction mean-field

Strong Field Interactions

The Crystal Field Interaction

The electric field, force of interaction and work done

The interaction of charged particles with electromagnetic fields

The quadrupole interaction and electric field gradients

Zero-field interactions

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