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Results 1 - 10
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383
Model for aqueous solvation based on class IV atomic charges and first solvation shell effects
- J. Phys. Chem
, 1996
"... ..."
Final Author’s Version Accurate Partial Atomic Charges for High-Energy Molecules Using Class IV Charge Models with the MIDI! Basis Set
, 2004
"... Abstract. We have recently developed a new class IV charge model for calculating partial atomic charges in molecules. The new model, called Charge Model 3 (CM3), was parameterized for ..."
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Abstract. We have recently developed a new class IV charge model for calculating partial atomic charges in molecules. The new model, called Charge Model 3 (CM3), was parameterized for
Tertiary templates for proteins: Use of packing criteria in the enumeration of allowed sequences for dierent structural classes
- Journal of Molecular Biology
, 1987
"... We assume that each class of protein has a core structure that is defined by internal residues, and that the external, solvent-contacting residues contribute to the stability of the structure, are of primary importance to function, but do not determine the architecture of the core portions of the po ..."
Abstract
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Cited by 149 (2 self)
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We assume that each class of protein has a core structure that is defined by internal residues, and that the external, solvent-contacting residues contribute to the stability of the structure, are of primary importance to function, but do not determine the architecture of the core portions
JOURNAL DE PHYSIQUE IV
"... Abstract: A new style of charge-separation position-sensitive detector has been tested which has similar cost benefits as other charge-separation devices but has an error-awareness capability to provide an increased collection rate. The wedge-on-wedge anode is similar to the wedge-and-strip anode ex ..."
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) for data collection. Several classes of PSDs use the charge cloud produced by microchannel plates (MCP) for position determinations [l]. These classes can be broadly described as discrete anode, charge separation, and hybrid. Discrete anode detectors require that the entire charge cloud land on a single
Charge Model 4 and Intramolecular Charge Polarization
, 2007
"... Abstract. Partial atomic charges provide the most widely used model for molecular charge polarization, and Charge Model 4 (CM4) is designed to provide partial atomic charges that correspond to an accurate charge distribution, even though they may be calculated with polarized double zeta basis sets w ..."
Abstract
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Cited by 1 (0 self)
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with any density functional. Here we extend CM4 to six additional basis sets, and we present a model (CM4M) that is individually optimized for the M06 suite of density functionals for ten basis sets. These charge models yield class IV partial atomic charges by mapping from those obtained with Löwdin
A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect ofDifferential Overlap for the Spectroscopy Molecular Orbital Method
, 1999
"... The SM5.42R solvation model, which is based on SM5-type atomic surface tensions, class IV point chargesbased on charge model 2, and rigid geometries, is parametrized for the intermediate neglect of differential overlap for spectroscopy (INDO/S) method, both in the original (INDO/S) and more recent ( ..."
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The SM5.42R solvation model, which is based on SM5-type atomic surface tensions, class IV point chargesbased on charge model 2, and rigid geometries, is parametrized for the intermediate neglect of differential overlap for spectroscopy (INDO/S) method, both in the original (INDO/S) and more recent
CONTENTS IV.
"... A single charged particle in a Penning trap is a bound system that rivals the hydrogen atom in its simplicity and provides similar opportunities to calculate and measure physical quantities at very high precision. We review the theory of this bound system, beginning with the simple first-order orbit ..."
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A single charged particle in a Penning trap is a bound system that rivals the hydrogen atom in its simplicity and provides similar opportunities to calculate and measure physical quantities at very high precision. We review the theory of this bound system, beginning with the simple first
A Comparison of Noether Charge and Euclidean Methods for Computing the Entropy of Stationary Black
, 1995
"... The entropy of stationary black holes has recently been calculated by a number of different approaches. Here we compare the Noether charge approach (defined for any diffeomorphism invariant Lagrangian theory) with various Euclidean methods, specifically, (i) the microcanonical ensemble approach of B ..."
Abstract
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Cited by 64 (4 self)
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as conjugate to a conical deficit angle, and (iv) the pair creation approach of Garfinkle, Giddings, and Strominger. All of these approaches have a more restrictive domain of applicability than the Noether charge approach. Specifically, approaches (i) and (ii) appear to be restricted to a class of theories
Statistical analysis of atomic contacts at RNA-protein interfaces
- J. Mol. Recogn
, 2001
"... Forty-five crystals of complexes between proteins and RNA molecules from the Protein Data Bank have been statistically surveyed for the number of contacts between RNA components (phosphate, ribose and the four bases) and amino acid side chains. Three groups of complexes were defined: the tRNA synthe ..."
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Cited by 50 (2 self)
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RNA synthetases; the ribosomal complexes; and a third group containing a variety of complexes. The types of atomic contacts were a priori classified into ionic, neutral H-bond, C-H…O H-bond, or van der Waals interaction. All the contacts were organized into a relational database which allows for statistical
Results 1 - 10
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383
