English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

The concept of molecular mechanics force field has been widely acceptednowadays for studying various processes in biomolecular systems. In this paper,we suggest a modification for the standard CHARMM force field that permitssimulations of systems with dynamically changing molecular topologies. Theimplementation of the modified force field was carried out in the popularprogram MBN Explorer, and, to support the development, we provide severalillustrative case studies where dynamical topology is necessary. In particular,it is shown that the modified molecular mechanics force field can be appliedfor studying processes where rupture of chemical bonds plays an essential role,e.g., in irradiation- or collision-induced damage, and also in transformationand fragmentation processes involving biomolecular systems.

the european physical journal. d, atomic, molecular and optical physics/the european physical journal. d, atomic, molecular, optical and plasma physics

Studying chemical reactions in biological systems with MBN Explorer: implementation of molecular mechanics with dynamical topology