作者
Adam Liwo, Maciej Baranowski, Cezary Czaplewski, Ewa Gołaś, Yi He, Dawid Jagieła, Paweł Krupa, Maciej Maciejczyk, Mariusz Makowski, Magdalena A Mozolewska, Andrei Niadzvedtski, Stanisław Ołdziej, Harold A Scheraga, Adam K Sieradzan, Rafał Ślusarz, Tomasz Wirecki, Yanping Yin, Bartłomiej Zaborowski
发表日期
2014/8
期刊
Journal of molecular modeling
卷号
20
页码范围
1-15
出版商
Springer Berlin Heidelberg
简介
A unified coarse-grained model of three major classes of biological molecules—proteins, nucleic acids, and polysaccharides—has been developed. It is based on the observations that the repeated units of biopolymers (peptide groups, nucleic acid bases, sugar rings) are highly polar and their charge distributions can be represented crudely as point multipoles. The model is an extension of the united residue (UNRES) coarse-grained model of proteins developed previously in our laboratory. The respective force fields are defined as the potentials of mean force of biomacromolecules immersed in water, where all degrees of freedom not considered in the model have been averaged out. Reducing the representation to one center per polar interaction site leads to the representation of average site–site interactions as mean-field dipole–dipole interactions. Further expansion of the potentials of mean force of …
引用总数
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