Riccardo Capelli
Overview
Explore the profile of Riccardo Capelli including associated specialties, affiliations and a list of published articles.
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Articles
43
Citations
280
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0
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Recent Articles
1.
Tribello G, Bonomi M, Bussi G, Camilloni C, Armstrong B, Arsiccio A, et al.
J Chem Phys
. 2025 Mar;
162(9).
PMID: 40035582
In computational physics, chemistry, and biology, the implementation of new techniques in shared and open-source software lowers barriers to entry and promotes rapid scientific progress. However, effectively training new software...
2.
Stegani B, Scalone E, Toplek F, Lohr T, Gianni S, Vendruscolo M, et al.
J Chem Inf Model
. 2024 Dec;
65(1):351-362.
PMID: 39737687
The computational study of ligand binding to a target protein provides mechanistic insight into the molecular determinants of this process and can improve the success rate of drug design. All-atom...
3.
Chaves-Sanjuan A, DAbrosca G, Russo V, van Erp B, Del Cont-Bernard A, Capelli R, et al.
Nucleic Acids Res
. 2024 Nov;
52(22):13945-13963.
PMID: 39588759
The transcriptional regulator MucR from Brucella species controls the expression of many genes, including those involved in virulence, by binding AT-rich DNA regions. MucR and its homologs belong to the...
4.
Pennacchietti V, Di Matteo S, Pagano L, Toplek F, Stegani B, Toto A, et al.
Protein Sci
. 2024 Nov;
33(12):e5203.
PMID: 39555662
Protein folding and unfolding experiments are interpreted under the assumption of microscopic reversibility, that is, that at equilibrium one process is the reverse of the other. Single-domain proteins illustrate the...
5.
Pirona L, Ballabio F, Alfonso-Prieto M, Capelli R
J Chem Inf Model
. 2024 Mar;
64(8):2971-2978.
PMID: 38523266
Conformational changes as well as molecular determinants related to the activation and inactivation of olfactory receptors are still poorly understood due to the intrinsic difficulties in the structural determination of...
6.
Menke A, Jacobus Z, Claton L, Annunziata O, Capelli R, Pavan G, et al.
J Org Chem
. 2024 Feb;
89(4):2467-2473.
PMID: 38299798
For 24-atom triazine macrocycles, protonation of the heterocycle leads to a rigid, folded structure presenting a network of hydrogen bonds. These molecules derive from dynamic covalent chemistry wherein triazine monomers...
7.
Toplek F, Scalone E, Stegani B, Paissoni C, Capelli R, Camilloni C
J Chem Theory Comput
. 2023 Dec;
20(1):459-468.
PMID: 38153340
Structure-based models have been instrumental in simulating protein folding and suggesting hypotheses about the mechanisms involved. Nowadays, at least for fast-folding proteins, folding can be simulated in explicit solvent using...
8.
Perrone M, Capelli R, Empereur-Mot C, Hassanali A, Pavan G
J Chem Eng Data
. 2023 Dec;
68(12):3228-3241.
PMID: 38115916
The development of accurate water models is of primary importance for molecular simulations. Despite their intrinsic approximations, three-site rigid water models are still ubiquitously used to simulate a variety of...
9.
Insua I, Cardellini A, Diaz S, Bergueiro J, Capelli R, Pavan G, et al.
Chem Sci
. 2023 Dec;
14(48):14074-14081.
PMID: 38098728
Supramolecular polymerisation of two-dimensional (2D) materials requires monomers with non-covalent binding motifs that can control the directionality of both dimensions of growth. A tug of war between these propagation forces...
10.
Ballabio F, Paissoni C, Bollati M, De Rosa M, Capelli R, Camilloni C
J Chem Theory Comput
. 2023 Nov;
19(22):8401-8413.
PMID: 37923304
Small-angle X-ray and neutron scattering (SAXS/SANS) provide valuable insights into the structure and dynamics of biomolecules in solution, complementing a wide range of structural techniques, including molecular dynamics simulations. As...