freeenergy相关论文
Ion selectivity in protein binding sites is of great significance to bi-ological functions.Although additive force field......
Ammonia (NH3) is considered an attractive candidate as a clean,highly efficient energy carrier.The electrocatalytic nitr......
Octadecylamine-HCl (ODA-HCl) as a kind of collector of KCl flotation is widely used in China.Though the amine flotation ......
Interaction of Silver Carp Mince Proteins with Characteristic Fishy Volatile Compounds by HS-SPME-GC
[Objectives]This study was aimed to investigate the interaction of silver carp mince proteins with characteristic fishy ......
In the past few decades,much effort has been devoted to estimate accurate protein-ligand binding affinity,which is a cen......
Molecular mechanism of the partition of 2-aminoethyldiphenylborinate in a fully hydrated lipid bilay
2-Aminoethoxydiphenylborate(2-APB)is a broad-spectrum modulator of various membrane proteins.Specifically,it exhibits co......
The density of states is a central quantity in molecular simulation.However,it is challenging to compute the density of ......
Gellan gum is an innovated polysaccharide molecule of non-toxic,microbial,heat and acid resistance gelling material inte......
Ideally,quantum mechanical/molecular mechanical methods are capable of providing reliable predictions of molecular prope......
The injection of a self-avoiding flexible polymer into a spherical cavity under a driving force is studied by using Lang......
Enhanced Ab Initio Molecular Dynamics Simulation of the Temperature-Dependent Thermodynamics for the
CO diffusion on the metal surface is an elementary process in many heterogeneous catalytic reactions.The thermodynam......
Computing Free Energy of States and Potential of Mean Force at High Levels from Low Level Simulation
Free energy calculations at high levels such as QM(ai)/MM level are very expensive,due that extensive phase space sa......
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Numerical Simulation of the Distribution Function and Free Energy of a Single Wormlike Polymer Confi
We focus on the distribution and free energy of a wormlike polymer confined between two parallel hard walls.The variatio......
