Results 281 to 290 of about 2,372,774 (365)

Integrating Ultra-Coarse-Grained Protein Models into Accessible Workflows for Multiscale Molecular Dynamics. [PDF]

ACS Omega
Chi BT, Fulcar S, Ipe J, Schleifer O, Subramanian R, Vlases C, Matasci N, Georgouli K, Pottier L, Hsu T, Carpenter TS, Nissley DV, Lightstone FC, Streitz FH, Ingólfsson HI, Aydin F.   +15 more
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Ion Translocation Driven by Electric Field Generated in Excited-State Reactions. [PDF]

Acc Chem Res
Qu HT, Demchenko AP, Koshevoy IO, Chou PT.   +3 more
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Total syntheses of highly oxidative <i>Ryania</i> diterpenoids facilitated by innovations in synthetic strategies. [PDF]

Beilstein J Org Chem
Cao ZQ, Qiao JB, Zhao YM.
europepmc   +1 more source

Intramolecular tension-driven self-recovering mechanochromism in organic microcrystals. [PDF]

Chem Sci
Guo W, Zhao H, Wang M, Si L, Yang K, Xia G, Wang H.   +6 more
europepmc   +1 more source

Bending friction: a new mechanism of dissipation within DNA explains its slow looping dynamics.

Pobegalov G, Molodtsov M, Khatri BS.
europepmc   +1 more source

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Intramolecular relaxation in dynamic force spectroscopy

The European Physical Journal Special Topics, 2014
In dynamic force spectroscopy, bond breaking is induced by external dynamic loading. Model parameters of the molecular energy landscape are then inferred from the measured rupture force statistics. Here we discuss a systematic unified theory that captures both previously separate limits of slow and fast loading, corresponding to the diverse conditions ...
S. Sturm, J. T. Bullerjahn, K. Kroy
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Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations

Journal of Chemical Theory and Computation, 2007
The energy and its first and second geometrical derivatives obtained by DFT calculations for a number of conformations of a single molecule are used to parametrize intramolecular force fields, suitable for computer simulations. A systematic procedure is proposed to adequately treat either fully atomistic or more simplified force fields, as within the ...
CACELLI, IVO, PRAMPOLINI . G.
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The conformation of aniline and its intramolecular force

Journal of Molecular Structure: THEOCHEM, 1991
Abstract The greatest possible conjugation energy of aniline arises from the crystal structure rather than from the planar geometry, as far as the whole molecule is concerned. The force pushing the nitrogen frame out of the phenyl ring in order to maintain the greatest possible aromaticity of the phenyl ring arises mainly from the π interaction ...
Zhong Heng Yu, Ming Qian Jiang
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Calculation of intramolecular force fields from second‐derivative tensors

International Journal of Quantum Chemistry, 1996
A practical procedure (FUERZA) to obtain internal force constants from Cartesian second derivatives (Hessians) is presented and discussed. It allows a systematic analysis of pair atomic interactions in a molecular system, and it is fully invariant to the choice of internal coordinates of the molecule.
J. Seminario
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