Related Experiment Video
Updated: Feb 12, 2026

Purification of H3 and H4 Histone Proteins and the Quantification of Acetylated Histone Marks in Cells and Brain Tissue
Published on: November 30, 2018
A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the
Yury V Suleimanov1,2, Alfredo Aguado3, Susana Gómez-Carrasco4
1Computation-Based Science and Technology Research Center , Cyprus Institute , 20 Kavafi Str. , Nicosia 2121 , Cyprus.
Abstract:
Because of its fundamental importance in astrochemistry, the H2 + H3+ → H3+ + H2 reaction has been studied experimentally in a wide temperature range. Theoretical studies of the title reaction significantly lag primarily because of the challenges associated with the proper treatment of the zero-point energy (ZPE). As a result, all previous theoretical estimates for the ratio between a direct proton-hop and indirect exchange (via the H5+ complex) channels deviate from the experiment, in particular, at lower temperatures where the quantum effects dominate. In this work, the ring polymer molecular dynamics (RPMD) method is applied to study this reaction, providing very good agreement with the experiment. RPMD is immune to the shortcomings associated with the ZPE leakage and is able to describe the transition from direct to indirect mechanisms below room temperature. We argue that RPMD represents a useful tool for further studies of numerous ZPE-sensitive chemical reactions that are of high interest in astrochemistry.
More Related Videos
Related Concept Videos
Reaction Mechanisms
For instance, the decomposition of ozone appears to follow a mechanism with two steps:
Acid Suppressive Drugs for Peptic Ulcer Disease: Histamine H2-Receptor Antagonists
SN2 Reaction: Transition State
When the nucleophile approaches the electrophilic carbon with its lone pairs, the halide acts as a leaving group and moves away with the electron-pair bonded to the carbon. Dotted partial bonds represent the bonds being formed or broken...
Polymers
Polymers: Defining Molecular Weight
The number average molecular weight (Mn) is the summation of the number...
Polymers: Molecular Weight Distribution

