نتایج جستجو برای: molecular mechanics
تعداد نتایج: 767451 فیلتر نتایج به سال:
Continuum solvent models predict a quadratic charge dependence (linear response) of the free energy of a system of charged solutes. The relation between this prediction and the structure of the solvation shell around the solutes is discussed. Studies of the derivative of the free energy with respect to the charges for different reference states are shown to be a convenient way of testing the li...
Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM do not provide sufficient accuracy but pure QM computationa...
Novel techniques are revealing the movements and forces associated with single interactions of motor proteins, such as myosin and kinesin, and also of processive enzymes, such as RNA polymerase.
We provide an overview of the IMPACT molecular mechanics program with an emphasis on recent developments and a description of its current functionality. With respect to core molecular mechanics technologies we include a status report for the fixed charge and polarizable force fields that can be used with the program and illustrate how the force fields, when used together with new atom typing an...
Molecular motors convert light and thermal energies into mechanical work, offering good opportunities to design novel molecular devices. Among them, alternate a photoisomerization helix inversion achieve unidirectional rotation. The rotational speed is limited by the step, which in turn governed barrier electronic ground state. In this we systematically study solvation effect on process of sele...
We report a combined quantum mechanics/molecular mechanics (QM/MM) study on the mechanism of reversible dioxygen binding in the active site of hemocyanin (Hc). The QM region is treated by broken-symmetry density functional theory (DFT) with spin projection corrections. The X-ray structures of deoxygenated (deoxyHc) and oxygenated (oxyHc) hemocyanin are well reproduced by QM/MM geometry optimiza...
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