Journal of Organic and Biomolecular Simulations

Noncovalent interactions in organic and bioorganic systems: Computational and theoretical studies

Call for Papers

Journal of Organic and Biomolecular Simulations will feature a special issue on "Noncovalent interactions in organic and bioorganic systems: Computational and theoretical studies". The goal of this special issue is to present salient current research and application studies from researchers around the globe.

You are invited to submit your latest manuscript for publication in the special issue. The special issue will be sponsored by Science Publications, therefore authors will not be required to pay publication charges.

Area and Topics

Noncovalent interactions play a critical role in the stabilization of the tertiary structure of biological polymers, in the molecular recognition of the enzyme-substrate and drug-target, in the activation and deactivation regulations in the biological systems, and in controlling the way molecules aggregate in the crystalline phase.
In addition to the traditionally recognized fundamental noncovalent interactions - namely hydrogen bonding, electrostatic interactions, van der Waals interactions, π−π interactions, and hydrophobic interactions - a number of weak interactions are emerging as additional types of noncovalent bonds such as halogen bonding, pnicogen bonding, lone-pair - π interaction, hydrogen-hydrogen bond and dihydrogen bond.
Understanding the similarities and distinct differences among these types of noncovalent interactions in the context of crystal packing and biological systems helps in the utilization of such interactions towards the design of new solids and drugs.
Computational and theoretical methods play a superior role in the understanding the nature and strength of the noncovalent interactions, as well as in predicting of various properties of chemical species. The previously unpublished manuscripts covering the computational and theoretical studies on the noncovalent interactions in both organic and bioorganic systems are welcome for this Special Issue including quantum mechanical (QM), molecular mechanical (MM) and QM/MM studies on crystals and biological systems, and  new computational approaches and algorithms to implement the unconventional interactions in the MM force fields.

Submission Guidelines

Articles should be between 5000 and 7000 words in length, with all contributions being subject to a desk screening process by the guest editors. Successful articles will then be sent for review. Please consult the Instructions to Authors. Manuscripts should be submitted online via the Online Submission System. Articles will be published continuously (as soon as accepted) and will be listed together on the special issue website. Before submission authors should carefully read over the journal's Author Guidelines according to the following timetable:

Guest Editor

Mahmoud A. A. Ibrahim, School of Chemistry, University of Manchester, Manchester M139PL, United Kingdom; [email protected]

Volume 3, Issue 1 ()