Nicola De Mitri
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Explore the profile of Nicola De Mitri including associated specialties, affiliations and a list of published articles.
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9
Citations
84
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Recent Articles
1.
Driver M, Williamson M, De Mitri N, Nikolov T, Hunter C
J Chem Inf Model
. 2021 Oct;
61(11):5331-5335.
PMID: 34714077
We present the SSIPTools suite of programs. SSIPTools is a collection of software modules enabling the use of the Surface Site Interaction Point (SSIP) molecular descriptors, used for the modeling...
2.
Campetella M, De Mitri N, Prampolini G
J Chem Phys
. 2020 Aug;
153(4):044106.
PMID: 32752684
In classical molecular dynamics, general purpose atomistic force-fields (FFs) often deliver inaccurate results when dealing with halogen bonds (XBs), notwithstanding their crucial role in many fields of science, ranging from...
3.
Weber J, Bollepalli L, Belenguer A, Di Antonio M, De Mitri N, Joseph J, et al.
Cancer Res
. 2019 Aug;
79(20):5407-5417.
PMID: 31455691
Reactive oxygen species play an important role in cancer, however, their promiscuous reactivity, low abundance, and short-lived nature limit our ability to study them in real time in living subjects...
4.
Belenguer A, Lampronti G, De Mitri N, Driver M, Hunter C, Sanders J
J Am Chem Soc
. 2018 Oct;
140(49):17051-17059.
PMID: 30371073
We explore the effect of solvent concentration on the thermodynamic stability of two polymorphs of a 1:1 cocrystal of theophylline and benzamide subjected to ball-mill liquid assisted grinding (LAG) and...
5.
Pagliai M, Mancini G, Carnimeo I, De Mitri N, Barone V
J Comput Chem
. 2016 Dec;
38(6):319-335.
PMID: 27910109
The electronic absorption spectra of pyridine and nicotine in aqueous solution have been computed using a multistep approach. The computational protocol consists in studying the solute solvation with accurate molecular...
6.
Prampolini G, Campetella M, De Mitri N, Livotto P, Cacelli I
J Chem Theory Comput
. 2016 Oct;
12(11):5525-5540.
PMID: 27709949
A robust and automated protocol for the derivation of sound force field parameters, suitable for condensed-phase classical simulations, is here tested and validated on several halogenated hydrocarbons, a class of...
7.
Lipparini F, Cappelli C, Scalmani G, De Mitri N, Barone V
J Chem Theory Comput
. 2015 Nov;
8(11):4270-8.
PMID: 26605590
In this work, we present the derivation and implementation of analytical first and second derivatives for a fully polarizable QM/MM/PCM energy functional. First derivatives with respect to both QM- and...
8.
De Mitri N, Monti S, Prampolini G, Barone V
J Chem Theory Comput
. 2015 Oct;
9(10):4507-4516.
PMID: 26504457
The spectroscopic properties of the organic chromophore 4-naphthoyloxy-1-methoxy-2,2,6,6-tetramethylpiperidine (NfO-TEMPO-Me) in toluene solution are explored through an integrated computational strategy combining a classical dynamic sampling with a quantum mechanical description within...
9.
Barone V, Cacelli I, De Mitri N, Licari D, Monti S, Prampolini G
Phys Chem Chem Phys
. 2013 Feb;
15(11):3736-51.
PMID: 23389748
The Joyce program is augmented with several new features, including the user friendly Ulysses GUI, the possibility of complete excited state parameterization and a more flexible treatment of the force...