Sampling Issues in Atomistic Simulations of Peptides at Cyclohexane/Water and POPC/Water Interfaces
نویسندگان
چکیده
منابع مشابه
Crystalline cellulose in bulk and at interfaces as studied by atomistic computer simulations
Cellulose is a linear polysaccharide, serving as reinforcement in plant cell walls. Understanding its structure and properties is of importance in the development of nanostructured cellulose materials. The aim of this thesis is to address this question by applying the computer simulation technique Molecular Dynamics (MD) onto an atomistic model of a native crystal form of cellulose. A molecular...
متن کاملEnhanced Conformational Sampling in Molecular Dynamics Simulations of Solvated Peptides: Fragment-Based Local Elevation Umbrella Sampling.
A new method, fragment-based local elevation umbrella sampling (FB-LEUS), is proposed to enhance the conformational sampling in explicit-solvent molecular dynamics (MD) simulations of solvated polymers. The method is derived from the local elevation umbrella sampling (LEUS) method [ Hansen and Hünenberger , J. Comput. Chem. 2010 , 31 , 1 - 23 ], which combines the local elevation (LE) conformat...
متن کاملParallel Atomistic Simulations*
Algorithms developed to enable the use of atornistic molecular simulation methods with parallel computers are reviewed. Methods appropriate for bonded as well as non-bonded (and charged) interactions are included. While strategies for obtaining parallel molecukir simulations have been developed for the full variety of atomistic simulation methods, molecular dynamics and Monte Carlo have receive...
متن کاملmac protocols in underwater wireless sensor networks: issues and simulations
underwater acoustic wireless sensor network (uawsn) use acoustic signalsto transmit data. acoustic signals in underwater environment have high bit errorrate, long propagation delay and limited bandwidth. another constraint in uwasnis energy. due to these constraints, design of energy and bandwidth efficient andpropagation delay aware mac protocol is a great challenge in uwasn.underwater sensor ...
متن کاملVisualization in atomistic and spin simulations
Although I don't have a magic solution to the work involved in raising children (although I rather like my results and theirs), I can describe some good solutions for atomistic and spin visualization. Certain basic demands from visualiza-tion code are common to all atomistic or spin systems; some are also relevant to more general visualization needs. Many commercial and homegrown visualiza-tion...
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: Biophysical Journal
سال: 2012
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2011.11.2697