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Dihedral angle

About: Dihedral angle is a research topic. Over the lifetime, 15718 publications have been published within this topic receiving 174904 citations.


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Journal ArticleDOI
TL;DR: The preparation of amorphous silicon by molecular-dynamics simulationsemploying the Stillinger-Weber Si potential, via direct slow cooling from themelt, is described and it is shown that previous failures to obtainAmorphous Si using these interaction potentials are of kinetic origin, i.e., related to the quench rate employed.
Abstract: The preparation of amorphous silicon by molecular-dynamics simulations employing the Stillinger-Weber Si potential, via direct slow cooling from the melt, is described. It is shown that previous failures to obtain amorphous Si using these interaction potentials are of kinetic origin, i.e., related to the quench rate employed. The amorphous silicon sample which we prepared exhibits structural and dynamical properties in good agreement with available experimental data for the static structure factor and phonon density of states. Detailed analyses of the structure, including distributions of bond and dihedral angles and ring statistics, and energetics, including the determination of effective temperatures for n-fold-coordinated atoms (n=3--5) and estimates of the formation energy of coordination defects (i.e., n\ensuremath{ e}4) are presented. The lack of medium-range order, measured via correlation between dihedral angles associated with adjacent bonds, is discussed.

157 citations

Journal ArticleDOI
TL;DR: In this paper, a computer simulation study of the trans-gauche-trans conformational equilibrium of n-butane in liquid carbon tetrachloride solvent is presented.
Abstract: We report on a computer simulation study of the gauche–trans conformational equilibrium of n‐butane in liquid carbon tetrachloride solvent. The study is made possible by implementing an exact statistical mechanical theorem which relates the full intramolecular distribution function for a butane molecule to that of a hypothetical species which does not possess a large potential barrier separating the trans and gauche states. In addition to determining the trans–gauche equilibrium constant, the potential of mean torsion, that is, the reversible work required to alter the conformation is determined as a function of the dihedral angle. Recent theoretical work is compared with these computer experiments, and while qualitative agreement is found, the approximate theory overestimates the solvent effect. Finally, the change in solvent structure in response to a conformational change in the solute is determined.

157 citations

Journal ArticleDOI
TL;DR: In this paper, the global fold of a two-domain Maltose-binding protein was determined by solution NMR methods, where discrete orientations were calculated for each peptide plane on the basis of the dipolar couplings described above. And the orientation which best matches that in initial NMR structures calculated from NOE and dihedral angle restraints exclusively was used to refine further the structures using a new module written for CNS.

155 citations

Journal ArticleDOI
TL;DR: Several classes of organic magnets based upon the tetracyanoethenide radical anion, [TCNE], either unbound, µ, and µ4 bonded to zero, two and four metal sites have been reported as mentioned in this paper.

155 citations

Journal ArticleDOI
TL;DR: In this paper, transferable intermolecular potential functions for the methanol dimer have been used in Monte Carlo statistical mechanics simulations of liquid methanoline at 25/sup 0/C.
Abstract: Two transferable intermolecular potential functions for the methanol dimer have been used in Monte Carlo statistical mechanics simulations of liquid methanol at 25/sup 0/C. One function employs the three-site TIP model for a monomer, while the other retains the methyl hydrogens explicitly in a six-site model. The sampling with the latter potential included the internal rotation for the first time in a Monte Carlo calculation. It is found that the liquid's structure does not alter the dihedral angle distribution from the gas-phase result. Both functions show improved agreement with experimental thermodynamic and structural data in comparison to a previous simulation based on a potential function derived from quantum mechanical calculations. The success of the simple TIP model indicates that treating the methyl hydrogens implicitly is reasonable. Winding hydrogen bonded chains dominate the liquid's structure. Most monomers participate in one or two hydrogen bonds which are bent an average of 20/sup 0/.

154 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
2023203
2022473
2021160
2020195
2019193
2018216