Results 211 to 220 of about 877,283 (253)
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2007
In this Chapter we shall discuss the general aspects of the first state of “bonded matter”, the aggregation of a few atoms to form a molecule. The related issues are also relevant for biology, medicine, astronomy etc. The knowledge of the quantum properties of the electronic states in molecules is the basis in order to create new materials, as the ones
Attilio Rigamonti, Pietro Carretta
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In this Chapter we shall discuss the general aspects of the first state of “bonded matter”, the aggregation of a few atoms to form a molecule. The related issues are also relevant for biology, medicine, astronomy etc. The knowledge of the quantum properties of the electronic states in molecules is the basis in order to create new materials, as the ones
Attilio Rigamonti, Pietro Carretta
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A General Procedure for Generation of Curved DNA Molecules
Journal of Biomolecular Structure and Dynamics, 1988A general method for generation of base-pairs in a curved DNA structure, for any prescribed values of helical parameters--unit rise (h), unit twist (theta), wedge roll (theta R) and wedge tilt (theta T), propeller twist (theta p) and displacement (D) is described.
Bhattacharya, D, Bansal, Manju
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Generalizations of the Toda molecule
Physica A: Statistical Mechanics and its Applications, 1986Abstract Finite-energy monopole solutions are constructed for the self-dual equations with spherical symmetry in an arbitrary integer graded Lie algebra. The constraint of spherical symmetry in a complex noncoordinate basis leads to a dimensional reduction.
W.P.G. Van Velthoven, F.A. Bais
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Computation of Generating Functions for Biological Molecules
SIAM Journal on Applied Mathematics, 1980The object of this paper is to give algorithms and techniques for computing generating functions of certain RNA configurations. Combinatorics and symbolic computation are utilized to calculate the generating functions for small RNA molecules. From these generating functions, it is possible to obtain information about the bonding and structure of the ...
Howell, J. A. +2 more
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The generator coordinate approximation for molecules: A review
Journal of Mathematical Chemistry, 1991The generator coordinate approximation is a non-adiabatic theory of molecular systems. Its fundamental outlines were developed during the 1970's. A further analysis and first applications were published during the 1980's. In this paper, we review the present status of the theory.
L Lathouwers, J Broeckhove, P van Leuven
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The generation of lipid signaling molecules in the nucleus
Progress in Lipid Research, 1999---
A. M. Martelli +2 more
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Reinforced Molecule Generation with Heterogeneous States
2019 IEEE International Conference on Data Mining (ICDM), 2019De novo molecular design and generation are frequently prescribed in the field of chemistry and biology, for it plays a critical role in maintaining the prosperity of the chemical industry and benefiting the drug discovery. In recent years, reinforcement learning-based methods leverage graphs to represent molecules and generate molecules as a decision ...
Fangzhou Shi, Shan You, Chang Xu 0002
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Nitrogenase: a general hydrogenator of small molecules
Chemical Communications, 2013Nitrogenase naturally converts N2 to NH3, but it also hydrogenates a variety of small molecules, in many cases requiring multiple electrons plus protons for each catalytic cycle. A general mechanism, arising from many density functional calculations and simulations, is proposed to account for all of these reactions.
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MGOL: Molecule Generation With Ordering Loss
IEEE Transactions on Computational Biology and BioinformaticsThe discovery of new pharmaceutical drugs remains an essential yet costly, time-consuming task in biomedical research. Recent developments in machine learning and bioinformatics have significantly accelerated this process. State-of-the-art approaches employ neural networks to optimize latent space vectors representing target molecules.
Vincent Huang 0005 +4 more
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A Small Molecule for Controlled Generation of Peroxynitrite
Organic Letters, 20162-Methyl-3-[1-(N,N-dimethylamino)diazen-1-ium-1,2-diol-2-ato-methyl]-naphthalene-1,4-dione 1 (HyPR-1), a small molecule containing a superoxide generator strategically linked to a diazeniumdiolate-based nitric oxide donor, is reported. Evidence for HyPR-1's ability to generate peroxynitrite in the presence of an enzyme as well as enhance peroxynitrite ...
Vinayak S, Khodade +4 more
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