3K1015 BioMolecular Simulations : MD and QM/MM calculations
نویسندگان
چکیده
منابع مشابه
Md Simulations of Carbonmonoxy Myoglobin and Calculations of Heme Cd
i The Soret circular dichroism (CD) spectrum of carbonmonoxy myoglobin dtifers strikingly for the two heme isomers: Aqzl =+90 M-’cm-’ for isomer A, AQ21 = -7 M-’cm-’ for isomer B (Aojula et al., BiochemJ. 250, 853(1988)). This observation implies significant differences in the protein conformation andlor distortions of the heme from planarity between the two isomers. Molecular dynamics simulati...
متن کاملSelf-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations)
We report self-assembly and phase transition behavior of lower diamondoid molecules and their primary derivatives using molecular dynamics (MD) simulation and density functional theory (DFT) calculations. Two lower diamondoids (adamantane and diamantane), three adamantane derivatives (amantadine, memantine and rimantadine) and two artificial molecules (ADM·Na and DIM·Na) are studied separately ...
متن کاملCarbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone.
A computational analysis of the Overhauser effect is reported for the proton, methyl carbon, and carbonyl carbon nuclei of liquid acetone doped with the nitroxide radical TEMPOL. A practical methodology for calculating the dynamic nuclear polarization (DNP) coupling factors by accounting for both dipole-dipole and Fermi-contact interactions is presented. The contribution to the dipolar spectral...
متن کاملPotential Calculations and MD Simulations of n-Pentane in Silicalite-1
The distribution of sorbates in the channels at various temperatures. The loading of sorbates is 4 molecules per unit cell for all temperatures. 1. Introduction Recently, we have proposed ab initio fitted potentials representing the n-pentane/silicalite-1 interaction
متن کاملEncapsulation of Methane Molecules into C60 Fullerene Nanocage: DFT and DTFB-MD Simulations
Extensive urbanization has greatly raised the demand for cleaner coal- and petroleum-derived fuels. Mainly composed of methane, natural gas represents a promising alternative for this purpose, making its storage a significant topic. In the present research, deposition of methane molecules in C60 fullerene was investigated through a combined approach wherein density functional based tight bindin...
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ژورنال
عنوان ژورنال: Seibutsu Butsuri
سال: 2002
ISSN: 0582-4052,1347-4219
DOI: 10.2142/biophys.42.s180_2