February 14/2019

Dear Dr. J. Platts

Editor, Journal of Molecular Graphics and Modelling

Recognizing the great impact of this scientific journal, it is a pleasure to contact you to
express our interest in submitting our manuscript to be evaluated and considered as an
article of the topical perspective type.

Some manuscript information is detailed as it follows:

Title:
The performance of the admp molecular dynamics and simulated annealing
algorithm for hydrogen—bonded system

Manuscript’s significance:

The manuscript “The performance of the admp molecular dynamics and simulated
annealing algorithm for hydrogen—bonded system” focus on the pertinence of the
Simulated Annealing (SA) and the ab initio molecular dynamics (ADMP) separately or
as a joint strategy for configurational search tasks.

The main part of the text has two sections, the first one emphasis on the physical
fundamentals and mathematical development of ADMP and SA, respectively. The
second part calls the attention on some applications of these computational chemistry
methodologies with special highlighting on hydrogen—bond systems.

From our own experience, these two techniques as a join strategy are suitable and not
costly or at least manageable with proper computational power for systems as big as
(ethanol)5-water (as shown at this manuscript) and even bigger, because we are currently
working with cluster size up to decamers (unreported information). Besides, the use of
these methods has still validity because of their regularly agreement with experimental
findings.

Referee suggestions:

1. Archita Patnaik: Indian Institute of Technology Madras. IIT P.O., Chennai 600 036
INDIA. E-mail: archita@iitm.ac.in

2. Srinivasan S. Iyengar: Indiana University Boomington, Department of Chemistry.

E-mail: iyengar@indiana.edu

3. Jesús Hernández Trujillo: Universidad Nacional Autónoma de México, Chemistry

School, E-mail: jesusht@unam.mx
4. Daniel Bacelo: Universidad de Belgrano, Chemistry Department, E-mail address:
Daniel.bacelo@ub.edu.ar

I look forward to receive your comments and suggestions.

Best regards,

Sol M. Mejía (February 14/2019)

Pontificia Universidad Javeriana, Departamento de
Química, Bogotá, Colombia