Susanna Monti

Dr. Susanna Monti

orcid

Research Focus & Metrics

Academic Career Length

29Years (1998-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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4 June 2009 in Journal of Chemical Theory and Computation
Verified
Journal Article
Closed access
CCCarles Curutchet
Carles Curutchet
AMAurora Muñoz-Losa
Aurora Muñoz-Losa
SMSusanna Monti
Susanna Monti
JKJacob Kongsted
Jacob Kongsted
GSGregory D. Scholes
Gregory D. Scholes
BMBenedetta Mennucci
Benedetta Mennucci

7 February 2022 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
AGAswin Gopakumar
Aswin Gopakumar
PRPeng Ren
Peng Ren
JCJianhong Chen
Jianhong Chen
BRBruno Vinicius Manzolli Rodrigues
Bruno Vinicius Manzolli Rodrigues
HCH. Y. Vincent Ching
H. Y. Vincent Ching
SDShoubhik Das
Shoubhik Das

24 July 2023 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
PRPeng Ren
Peng Ren
TZTong Zhang
Tong Zhang
NJNoopur Jain
Noopur Jain
HCH. Y. Vincent Ching
H. Y. Vincent Ching
AJAleksander Jaworski
Aleksander Jaworski
SDShoubhik Das
Shoubhik Das

10 July 2013 in Physical Chemistry Chemical Physics
Verified
Journal Article
Closed access
PDF file
SMSusanna Monti
Susanna Monti
ACAlessandro Corozzi
Alessandro Corozzi
PFPeter Fristrup
Peter Fristrup
KJKaushik L. Joshi
Kaushik L. Joshi
YSYun Kyung Shin
Yun Kyung Shin
Vincenzo BaroneVincenzo Barone
Vincenzo Barone
In order to describe possible reaction mechanisms involving amino acids, and the evolution of the protonation state of amino acid side chains in solution, a reactive force field (ReaxFF-based description) for peptide and protein simulations has been developed as an expansion of the previously reported glycine parameters. This expansion consists of adding to the training set more than five hundred molecular systems, including all the amino acids and some short peptide structures, which have been investigated by means of quantum mechanical calculations. The performance of this ReaxFF protein force field on a relatively short time scale (500 ps) is validated by comparison with classical non-reactive simulations and experimental data of well characterized test cases, comprising capped amino acids, peptides, and small proteins, and reaction mechanisms connected to the pharmaceutical sector. A good agreement of ReaxFF predicted conformations and kinetics with reference data is obtained.


1 March 2006 in The Journal of Physical Chemistry B
Verified
Journal Article
Closed access
Vincenzo CarravettaVincenzo Carravetta
Vincenzo Carravetta
SMSusanna Monti
Susanna Monti