Can MM/GBSA calculations be sped up by system truncation?
نویسندگان
چکیده
منابع مشابه
Does Diarrhoea Causes Cataract? Can Cataract be Prevented by Aspirin?
Loss of transparency of the lens is termed cataract which is one of the commonest causes of blindness throughout the world. This major health problem appears to be much commoner in many developing countries such as India and Pakistan, where it causes visual disability at a substantially earlier age and several hypotheses have been put forward to explain this higher prevalence in these areas. Re...
متن کاملWhat's Up can be Explained by Language Statistics
Embodied cognition studies have demonstrated that when words found in high physical locations (e.g., bird) are positioned at the top of a screen they are processed faster than when they are positioned at the bottom of the screen. The reverse effect is obtained for words found in low physical locations (e.g., fish). This concept-location facilitation effect has been argued to demonstrate that co...
متن کاملImproving efficiency of protein–ligand binding free-energy calculations by system truncation
We have studied whether the efficiency of alchemical free-energy calculations with the Bennett acceptance ratio method of protein–ligand binding energies can be improved by simulating only a part of the protein. To this end, we solvated the full protein in a spherical droplet with a radius of 46 Å, surrounded by vacuum. Then, we systematically reduced the size of the droplet and at the same tim...
متن کاملImproving the Efficiency of Protein-Ligand Binding Free-Energy Calculations by System Truncation.
We have studied whether the efficiency of alchemical free-energy calculations with the Bennett acceptance ratio method of protein-ligand binding energies can be improved by simulating only part of the protein. To this end, we solvated the full protein in a spherical droplet with a radius of 46 Å, surrounded by a vacuum. Then, we systematically reduced the size of the droplet and at the same tim...
متن کاملcan esp be tested by egp?
background: there are two main methods employed for the evaluation of the reading comprehension ability of students of esp; one using specialized english texts, and the other with general english texts. purpose: to determine whether or not there is a correlation between the two methods. methods: in the regular competency for academic purposes.
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2017
ISSN: 0192-8651
DOI: 10.1002/jcc.25120