نتایج جستجو برای: molecular motion
تعداد نتایج: 839686 فیلتر نتایج به سال:
Modeling the conformational changes that occur on binding of macromolecules is an unsolved challenge. In previous rounds of the Critical Assessment of PRediction of Interactions (CAPRI), it was demonstrated that the Rosetta approach to macromolecular modeling could capture side chain conformational changes on binding with high accuracy. In rounds 13-19 we tested the ability of various backbone ...
Molecular dynamics trajectories for the bovine mitochondrial F(1)-ATPase are used to demonstrate the motions and interactions that take place during the elementary (120 degrees rotation) step of the gamma subunit. The results show how rotation of the gamma subunit induces the observed structural changes in the catalytic beta subunits. Both steric and electrostatic interactions contribute. An "i...
Femtosecond time-resolved spectroscopy on model peptides with built-in light switches combined with computer simulation of light-triggered motions offers an attractive integrated approach toward the understanding of peptide conformational dynamics. It was applied to monitor the light-induced relaxation dynamics occurring on subnanosecond time scales in a peptide that was backbone-cyclized with ...
Conformational motions of proteins are necessary for their functions. To date, experimental studies measuring conformational fluctuations of a whole protein structure have revealed that water molecules hydrating proteins are necessary to induce protein functional motions. However, the underlying microscopic mechanism behind such regulation remains unsolved. To clarify the mechanism, multi-domai...
Communications Correlated motions can be accurately extracted from molecular dynamics (MD) simulations that are compatible with the measured NMR spectroscopic data (NOE and order parameters) for two different proteins (Cov: covariance matrix). B. de Groot and co-workers discuss the results of MD simulations on a fragment of protein G in their Communication on the following pages.
یادگیری فعل و ویژگی های مرتبط با ان همواره یکی از مهم ترین بخش های فراگیری زبان بوده است. افعال حالتی-حرکتی به آن دسته از افعال اطلاق می شودکه حالت وحرکت درآنها ادغام شده است. درزبان انگلیسی مسیر فعل درخود فعل گنجانده می شود (ascend, exit) ولی مسیر فعل درزبان فارسی غالباً توسط حرف اضافه ویا ادات قیدی نشان داده می شود (بیرون رفتن، پایین رفتن). براساس نظرتالمی (1991 ) زبان ها به دو دسته ی ادات محو...
This research aims to study the solidification processes of Ag-X%Au alloy by molecular dynamics simulation technique at the NPT ensemble. The quantum Sutton-Chen many-body interatomic potential is used to calculate the energy and forces experienced by the particles. The coupled differential equations of motion of the particles are solved using Velocity Verlet algorithm. The solidification tempe...
A molecular bipaddled flipper based on a tetradentate chiral Cu complex has been designed. The paddling motion of this unprecedented molecular-scale machine can be controlled by reversible oxidation of the metal center. Kinetic and computational (density functional theory) analyses provide a detailed picture of the flipper motion at the molecular scale, rationalize the switching role of the met...
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