Personal information

Other IDs

ResearcherID: K-3942-2014

Keywords

Supramolecular chemistry, DFT, Classical molecular dynamics, Computational chemistry, QM/MM, Simulation of metals, Bioinformatics

Countries

Italy

Activities

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Employment (6)

University of Bristol: Bristol, GB

Employment
Source: check_circle
University of Bristol - PURE

Università degli Studi di Pavia: Pavia, Lombardia, IT

2022-07-01 to present | Senior Researcher (Department of Chemistry)
Employment
Source: Self-asserted source
Stefano Artin Serapian

Università degli Studi di Pavia: Pavia, Lombardia, IT

2019-05-06 to 2022-06-30 | Research Fellow (Department of Chemistry)
Employment
Source: Self-asserted source
Stefano Artin Serapian

Mind the Byte SL: Barcellona, ES

2016-11-02 to 2017 | Business Developer
Employment
Source: Self-asserted source
Stefano Artin Serapian

Institut Català d'Investigació Química: Tarragona, ES

2014-10-01 to 2016-10-14 | Postdoctoral Research Fellow (Group of Prof. Carles Bo)
Employment
Source: Self-asserted source
Stefano Artin Serapian

Italfarmaco SpA: Milano, Lombardia, IT

2008-01-07 to 2008-09-30 | Full time computational medicinal chemist (Ricerca e Sviluppo)
Employment
Source: Self-asserted source
Stefano Artin Serapian

Education and qualifications (4)

Imperial College London: London, London, GB

2010-04 to 2014-01-14 | PhD (Theoretical Chemistry) (Chemistry)
Education
Source: Self-asserted source
Stefano Artin Serapian

Imperial College London: London, London, GB

2008-10-04 to 2010-04 | Partly completed PhD project (Chemistry)
Education
Source: Self-asserted source
Stefano Artin Serapian

Imperial College London: London, London, GB

2003-10-04 to 2007-07-22 | MSci (Chemistry with Research Abroad) (Chemistry)
Education
Source: Self-asserted source
Stefano Artin Serapian

Eidgenössische Technische Hochschule Zürich: Zurich, ZH, CH

2006-05-01 to 2006-12-22 | Erasmus project (Department of Chemistry and Applied Biosciences)
Education
Source: Self-asserted source
Stefano Artin Serapian

Funding (1)

Computational Modeling of the Properties and Reactivity of Molecular Systems in Confined Spaces

2014-10 to 2016-10 | Grant
Framework seven programme (Brussels, BE)
GRANT_NUMBER: 291787-ICIQ-IPMP
Source: Self-asserted source
Stefano Artin Serapian

Works (45)

Large-scale energy decomposition for the analysis of protein stability

Cell Stress and Chaperones
2025-02 | Journal article
DOI: 10.1016/j.cstres.2025.01.001
Contributors: Samman Mansoor; Elena Frasnetti; Ivan Cucchi; Andrea Magni; Giorgio Bonollo; Stefano A. Serapian; Luca F. Pavarino; Giorgio Colombo
Source: check_circle
Crossref

Dehydrogenase versus Oxidase Function: The Interplay between Substrate Binding and Flavin Microenvironment

ACS Catalysis
2025-01-17 | Journal article
DOI: 10.1021/acscatal.4c05944
Contributors: Teresa Benedetta Guerriere; Alessandro Vancheri; Ilaria Ricotti; Stefano A. Serapian; Daniel Eggerichs; Dirk Tischler; Giorgio Colombo; Maria L. Mascotti; Marco W. Fraaije; Andrea Mattevi
Source: check_circle
Crossref

Dynamical nonequilibrium molecular dynamics simulations reveal allosteric networks, signal transduction mechanisms, and sites associated with drug resistance in biomolecular systems

Molecular Physics
2024-11-16 | Journal article
DOI: 10.1080/00268976.2024.2428350
Contributors: Balazs Balega; Michael Beer; James Spencer; Giorgio Colombo; Stefano A. Serapian; A. Sofia F. Oliveira; Adrian J. Mulholland
Source: check_circle
Crossref

Design and Test of Molecules that Interfere with the Recognition Mechanisms between the SARS-CoV-2 Spike Protein and Its Host Cell Receptors

Journal of Chemical Information and Modeling
2024-11-11 | Journal article
DOI: 10.1021/acs.jcim.4c01511
Contributors: Francesca Scantamburlo; Ionica Masgras; Francesco Ciscato; Claudio Laquatra; Francesco Frigerio; Fabrizio Cinquini; Silvia Pavoni; Alice Triveri; Elena Frasnetti; Stefano A. Serapian et al.
Source: check_circle
Crossref

Integrating Molecular Dynamics and Machine Learning Algorithms to Predict the Functional Profile of Kinase Ligands

Journal of Chemical Theory and Computation
2024-10-22 | Journal article
DOI: 10.1021/acs.jctc.4c01097
Contributors: Elena Frasnetti; Ivan Cucchi; Silvia Pavoni; Francesco Frigerio; Fabrizio Cinquini; Stefano A. Serapian; Luca F. Pavarino; Giorgio Colombo
Source: check_circle
Crossref

How a pathogenic mutation impairs Hsp60 functional dynamics from monomeric to fully assembled states

2024-09-09 | Preprint
DOI: 10.1101/2024.09.09.611948
Contributors: Luca Torielli; Federica Guarra; Hao Shao; Jason E. Gestwicki; Stefano A. Serapian; Giorgio Colombo
Source: check_circle
Crossref

Structures, dynamics, complexes, and functions: From classic computation to artificial intelligence

Current Opinion in Structural Biology
2024-08 | Journal article
DOI: 10.1016/j.sbi.2024.102835
Contributors: Elena Frasnetti; Andrea Magni; Matteo Castelli; Stefano A. Serapian; Elisabetta Moroni; Giorgio Colombo
Source: check_circle
Crossref

Molecular mechanisms of chaperone‐directed protein folding: Insights from atomistic simulations

Protein Science
2024-03 | Journal article
DOI: 10.1002/pro.4880
Contributors: Matteo Castelli; Andrea Magni; Giorgio Bonollo; Silvia Pavoni; Francesco Frigerio; A. Sofia F. Oliveira; Fabrizio Cinquini; Stefano A. Serapian; Giorgio Colombo
Source: check_circle
Crossref

Decrypting Allostery in Membrane-Bound K-Ras4B Using Complementary In Silico Approaches Based on Unbiased Molecular Dynamics Simulations

Journal of the American Chemical Society
2024-01-10 | Journal article
DOI: 10.1021/jacs.3c11396
Contributors: Matteo Castelli; Filippo Marchetti; Sílvia Osuna; A. Sofia F. Oliveira; Adrian J. Mulholland; Stefano A. Serapian; Giorgio Colombo
Source: check_circle
Crossref

Computational Epitope Prediction and Design for Antibody Development and Detection

Computer-Aided Antibody Design
2023 | Book chapter
DOI: 10.1007/978-1-0716-2609-2_13
Part of ISBN: 9781071626085
Part of ISBN: 9781071626092
Part of ISSN: 1064-3745
Part of ISSN: 1940-6029
Contributors: Riccardo Capelli; Stefano Artin Serapian; Giorgio Colombo
Source: Self-asserted source
Stefano Artin Serapian

NLRP3 monomer functional dynamics: From the effects of allosteric binding to implications for drug design

International Journal of Biological Macromolecules
2023-07 | Journal article
DOI: 10.1016/j.ijbiomac.2023.125609
Part of ISSN: 0141-8130
Contributors: Emanuele Casali; Stefano A. Serapian; Eleonora Gianquinto; Matteo Castelli; Massimo Bertinaria; Francesca Spyrakis; Giorgio Colombo
Source: Self-asserted source
Stefano Artin Serapian

Gas permeation through mechanically resistant self‐standing membranes of a neat amorphous organic cage

Chemistry – A European Journal
2023-07-11 | Journal article
DOI: 10.1002/chem.202301437
Part of ISSN: 0947-6539
Part of ISSN: 1521-3765
Contributors: Riccardo Mobili; Sonia La Cognata; Monteleone Marcello; Mariagiulia Longo; Alessio Fuoco; Stefano Artin Serapian; Barbara Vigani; Chiara Milanese; Donatella Armentano; Johannes Carolus Jansen et al.
Source: Self-asserted source
Stefano Artin Serapian

Conformational Behavior of SARS-Cov-2 Spike Protein Variants: Evolutionary Jumps in Sequence Reverberate in Structural Dynamic Differences

Journal of Chemical Theory and Computation
2023-04-11 | Journal article
DOI: 10.1021/acs.jctc.3c00077
Contributors: Alice Triveri; Emanuele Casali; Elena Frasnetti; Filippo Doria; Francesco Frigerio; Fabrizio Cinquini; Silvia Pavoni; Elisabetta Moroni; Filippo Marchetti; Stefano A. Serapian et al.
Source: check_circle
Crossref

The templating effect of diammonium cations on the structural and optical properties of lead bromide perovskites: a guide to design broad light emitters

Journal of Materials Chemistry C
2022 | Journal article
DOI: 10.1039/D2TC02113G
Contributors: Rossella Chiara; Marta Morana; Giulia Folpini; Andrea Olivati; Benedetta Albini; Pietro Galinetto; Laura Chelazzi; Samuele Ciattini; Elvira Fantechi; Stefano A. Serapian et al.
Source: check_circle
Crossref

Phosphorylation of the Hsp90 co-chaperone Hop changes its conformational dynamics and biological function

Journal of Molecular Biology
2022-12 | Journal article
DOI: 10.1016/j.jmb.2022.167931
Part of ISSN: 0022-2836
Contributors: Matteo Castelli; Kaushik Bhattacharya; Ernest Abboud; Stefano A. Serapian; Didier Picard; Giorgio Colombo
Source: Self-asserted source
Stefano Artin Serapian

Integrating Protein Interaction Surface Prediction with a Fragment-Based Drug Design: Automatic Design of New Leads with Fragments on Energy Surfaces

Journal of Chemical Information and Modeling
2022-12-27 | Journal article | Author
DOI: 10.1021/acs.jcim.2c01408
Part of ISSN: 1549-9596
Part of ISSN: 1549-960X
Contributors: Luca Torielli; Stefano Artin Serapian; Lara Mussolin; Elisabetta Moroni; Giorgio Colombo
Source: Self-asserted source
Stefano Artin Serapian

A Fe2+-dependent self-inhibited state influences the druggability of human collagen lysyl hydroxylase (LH/PLOD) enzymes

Frontiers in Molecular Biosciences
2022-08-25 | Journal article
DOI: 10.3389/fmolb.2022.876352
Part of ISSN: 2296-889X
Contributors: Stefano Artin Serapian
Source: Self-asserted source
Stefano Artin Serapian

Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail

JACS Au
2022-04-07 | Journal article
DOI: 10.1021/jacsau.2c00086
Part of ISSN: 2691-3704
Part of ISSN: 2691-3704
Source: Self-asserted source
Stefano Artin Serapian

Protein allostery and ligand design: Computational design meets experiments to discover novel chemical probes

Journal of Molecular Biology
2022-01 | Journal article
DOI: 10.1016/j.jmb.2022.167468
Part of ISSN: 0022-2836
Source: Self-asserted source
Stefano Artin Serapian

New perspectives in cancer drug development: Computational advances with an eye to design

RSC Medicinal Chemistry
2021 | Journal article
DOI: 10.1039/d1md00192b
Part of ISSN: 2632-8682
Source: Self-asserted source
Stefano Artin Serapian

SARS-CoV-2 Spike Protein Mutations and Escape from Antibodies: A Computational Model of Epitope Loss in Variants of Concern

Journal of Chemical Information and Modeling
2021-09-01 | Journal article
DOI: 10.1021/acs.jcim.1c00857
Part of ISSN: 1549-9596
Part of ISSN: 1549-960X
Source: Self-asserted source
Stefano Artin Serapian

The tumor suppressor folliculin inhibits lactate dehydrogenase A and regulates the Warburg effect

Nature Structural & Molecular Biology
2021-08 | Journal article
DOI: 10.1038/s41594-021-00633-2
Part of ISSN: 1545-9993
Part of ISSN: 1545-9985
Source: Self-asserted source
Stefano Artin Serapian

The molecular chaperone TRAP1 in cancer: from the basics of biology to pharmacological targeting

Seminars in Cancer Biology
2021-07 | Journal article
DOI: 10.1016/j.semcancer.2021.07.002
Part of ISSN: 1044-579X
Source: Self-asserted source
Stefano Artin Serapian

Atomistic Simulations of the Mechanisms of the Poorly Catalytic Mitochondrial Chaperone Trap1: Insights into the Effects of Structural Asymmetry on Reactivity

ACS Catalysis
2021-07-16 | Journal article
DOI: 10.1021/acscatal.1c00692
Contributors: Stefano A. Serapian; Elisabetta Moroni; Mariarosaria Ferraro; Giorgio Colombo
Source: check_circle
Crossref

Targeting the mitochondrial chaperone TRAP1: strategies and therapeutic perspectives

Trends in Pharmacological Sciences
2021-05 | Journal article
DOI: 10.1016/j.tips.2021.04.003
Part of ISSN: 0165-6147
Source: Self-asserted source
Stefano Artin Serapian

Bow to the enemy: How flexibility of host protein receptors can favor SARS-CoV-2

Biophysical Journal
2021-03 | Journal article
DOI: 10.1016/j.bpj.2021.01.029
Contributors: Stefano A. Serapian; Giorgio Colombo
Source: check_circle
Crossref

Exploiting the folding and degradation machineries to target undruggable proteins: What can the computational approach tell us?

ChemMedChem
2021-01-14 | Journal article
DOI: 10.1002/cmdc.202000960
PMID: 33443306
Source: Self-asserted source
Stefano Artin Serapian

The Answer Lies in the Energy: How Simple Atomistic Molecular Dynamics Simulations may Hold the Key to Epitope Prediction on the Fully Glycosylated SARS-CoV-2 Spike Protein

The Journal of Physical Chemistry Letters
2020-09-04 | Journal article
DOI: 10.1021/acs.jpclett.0c02341
Part of ISSN: 1948-7185
Part of ISSN: 1948-7185
Source: Self-asserted source
Stefano Artin Serapian

Dynamically Shaping Chaperones. Allosteric Modulators of HSP90 Family as Regulatory Tools of Cell Metabolism in Neoplastic Progression

Frontiers in Oncology
2020-07-16 | Journal article
DOI: 10.3389/fonc.2020.01177
Part of ISSN: 2234-943X
Source: Self-asserted source
Stefano Artin Serapian

Chemical Perturbation of Oncogenic Protein Folding: from the Prediction of Locally Unstable Structures to the Design of Disruptors of Hsp90‐Client Interactions

Chemistry – A European Journal
2020-03-13 | Journal article
DOI: 10.1002/chem.202000615
Part of ISSN: 0947-6539
Part of ISSN: 1521-3765
Source: Self-asserted source
Stefano Artin Serapian

Designing molecular spanners to throw in the protein networks

Chemistry – A European Journal
2019-11-20 | Journal article
DOI: 10.1002/chem.201904523
DOI: 10.1002/chem.202082162
EID:

2-s2.0-85078835454

Part of ISBN:

15213765 09476539

Part of ISSN: 0947-6539
Part of ISSN: 1521-3765
Source: Self-asserted source
Stefano Artin Serapian
grade
Preferred source (of 2)‎

Impact of Mutations on NPAC Structural Dynamics: Mechanistic Insights from MD Simulations

Journal of Chemical Information and Modeling
2019-08-21 | Journal article
DOI: 10.1021/acs.jcim.9b00588
Part of ISSN: 1549-9596
Part of ISSN: 1549-960X
Source: Self-asserted source
Stefano Artin Serapian

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

ACS Catalysis
2019-03-01 | Journal article
DOI: 10.1021/acscatal.8b04846
Contributors: Stefano A. Serapian; Marc W. van der Kamp
Source: check_circle
Crossref
grade
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Electronic and relativistic contributions to ion-pairing in polyoxometalate model systems

Physical Chemistry Chemical Physics
2017 | Journal article
DOI: 10.1039/C6CP08454K
Contributors: Dylan J. Sures; Stefano A. Serapian; Károly Kozma; Pedro I. Molina; Carles Bo; May Nyman
Source: check_circle
Crossref
grade
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Photochromism and Dual‐Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch

Angewandte Chemie International Edition
2017-04-18 | Journal article
DOI: 10.1002/anie.201701860
Contributors: Arnaud Parrot; Aurélie Bernard; Aurélie Jacquart; Stefano Artin Serapian; Carles Bo; Etienne Derat; Olivier Oms; Anne Dolbecq; Anna Proust; Rémi Métivier et al.
Source: check_circle
Crossref
grade
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Hierarchical Self-Assembly of Polyoxometalate-Based Hybrids Driven by Metal Coordination and Electrostatic Interactions: From Discrete Supramolecular Species to Dense Monodisperse Nanoparticles

J Am Chem Soc
2016 | Journal article
DOI: 10.1021/jacs.6b00972
Contributors: Izzet, G.; Abécassis, B.; Brouri, D.; Piot, M.; Matt, B.; Serapian, S. A.; Bo, C.; Proust, A.
Source: Self-asserted source
Stefano Artin Serapian via ResearcherID
grade
Preferred source (of 2)‎

Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand

Journal of the American Chemical Society
2016 | Journal article
DOI: 10.1021/jacs.5b12646
Contributors: Korom, Saša; Martin, Eddy; Serapian, Stefano A.; Bo, Carles; Ballester, Pablo
Source: Self-asserted source
Stefano Artin Serapian via ResearcherID
grade
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Simulating the Favorable Aggregation of Monolacunary Keggin Anions

The Journal of Physical Chemistry B
2016-12-22 | Journal article
DOI: 10.1021/acs.jpcb.6b10387
Contributors: Stefano Artin Serapian; Carles Bo
Source: check_circle
Crossref
grade
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Inside Back Cover: Molecular Basis for the Recognition of Higher Fullerenes into Ureidopyrimidinone-Cyclotriveratrylene Self-Assembled Capsules (Chem. Eur. J. 38/2016)

Chemistry - A European Journal
2016-09-12 | Journal article
DOI: 10.1002/chem.201602958
Part of ISSN: 0947-6539
Source: Self-asserted source
Stefano Artin Serapian
grade
Preferred source (of 2)‎

Molecular Basis for the Recognition of Higher Fullerenes into Ureidopyrimidinone-Cyclotriveratrylene Self-Assembled Capsules

Chemistry - A European Journal
2016-09-12 | Journal article
DOI: 10.1002/chem.201601690
Part of ISSN: 0947-6539
Source: Self-asserted source
Stefano Artin Serapian
grade
Preferred source (of 2)‎

Ring-Closing Metathesis and Nanoparticle Formation Based on Diallyldithiocarbamate Complexes of Gold(I): Synthetic, Structural, and Computational Studies

Inorganic Chemistry
2014 | Journal article
DOI: 10.1021/ic402048a
WOSUID:

WOS:000332348200013
Contributors: Naeem, Saira; Serapian, Stefano A.; Toscani, Anita; White, Andrew J. P.; Hogarth, Graeme; Wilton-Ely, James D. E. T.
Source: Self-asserted source
Stefano Artin Serapian via ResearcherID

Assessing the preferred solution conformation of an interacting sense-antisense (complementary) peptide pair

Bioorganic & Medicinal Chemistry Letters
2013 | Journal article
DOI: 10.1016/j.bmcl.2012.11.038
WOSUID:

WOS:000312959600023
Contributors: Pullen, James R.; Dalmaris, John; Serapian, Stefano A.; Miller, Andrew D.
Source: Self-asserted source
Stefano Artin Serapian via ResearcherID
grade
Preferred source (of 2)‎

Erratum: The statistical significance of selected sense-antisense peptide interactions (Journal of Computational Chemistry 33 (1440-1447) DOI: 10.1002/jcc.22977)

Journal of Computational Chemistry
2013 | Journal article
DOI: 10.1002/jcc.23116
EID:

2-s2.0-84872358580
Contributors: Illingworth, C.J.R.; Chintapalli, S.V.; Serapian, S.A.; Miller, A.D.; Veverka, V.; Carr, M.D.; Reynolds, C.A.
Source: Self-asserted source
Stefano Artin Serapian via Scopus - Elsevier

The shape of Au-8: gold leaf or gold nugget?

Nanoscale
2013 | Journal article
DOI: 10.1039/c3nr01500a
WOSUID:

WOS:000321014900036
Contributors: Serapian, Stefano A.; Bearpark, Michael J.; Bresme, Fernando
Source: Self-asserted source
Stefano Artin Serapian via ResearcherID

The Statistical Significance of Selected Sense-Antisense Peptide Interactions

Journal of Computational Chemistry
2012 | Journal article
DOI: 10.1002/jcc.22977
WOSUID:

WOS:000303914700005
Contributors: Illingworth, Christopher J. R.; Chintipalli, Sree V.; Serapian, Stefano A.; Miller, Andrew D.; Veverka, Vaclav; Carr, Mark D.; Reynolds, Christopher A.
Source: Self-asserted source
Stefano Artin Serapian via ResearcherID
grade
Preferred source (of 2)‎

Peer review (1 review for 1 publication/grant)

Review activity for Journal of chemical information and modeling. (1)
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