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Session 1
Session 2
Session 3
Session 4
Session 5
Session 6
Session 7
Session 8
Session 9
Session 10
Session 11
Session 12
Session 13
Displaying
47
contributions
out of
47
Adenine-thymine base-pair step four-body non-additivity contribution to B-DNA: a quantum monte carlo study
Session:
Session 2
Bakasa.pdf
Affordable multiscale methods for simulating virus like particles
Session:
Session 5
Pantano_abstract.pdf
An overview of environmentally persistent free radicals (EPFRs)
Session:
Session 3
Applications of molecular modeling methods to host-guest supramolecular chemistry
Session:
Session 11
Abstract_Sulliman.pdf
Suliman.pdf
Atomistic simulations of intrinsically disordered proteins
Session:
Session 7
Best_Abstract.pdf
Best.pdf
CLOSING REMARKS
Session:
Session 13
Caffeine self-association in Aqueous solution: from the supramolecular to atomic scale clustering
Session:
Session 4
Tavagnacco.doc
Tavagnacco.pdf
Conformational profile assessment of Human cathelicidin (ll-37) and it's function as neutrophil apoptosis via the activation of FPRL1, explained using molecular dynamics simulations
Session:
Session 11
Sharma.doc
Sharma.pdf
Designing drugs bacteria can not resist
Session:
Session 11
Dynamics of ordered counterions in the ion-hydrate shell of DNA double helix
Session:
Session 2
Perepelytsya_abstract.pdf
Perepelytsya.pdf
From unfolding intermediates to amyloid protofibrils: the beginning of light chain amyloidosis
Session:
Session 9
Pastor_Colon_-_abstract.pdf
Insights into N-glycosylation machinery
Session:
Session 3
Interaction of antimicrobial peptides with POPC lipid structures modeled by molecular dynamics simulations
Session:
Session 4
Balatti.pdf
Introducing atomistic details into a base-centered representation of RNA
Session:
Session 2
abstract_Poblete.pdf
Poblete.pdf
Introduction - Chair: Ali HASSANALI
Session:
Session 8
Introduction - Chair: Fabio STERPONE
Session:
Session 9
Introduction - Chair: Gerhard HUMMER
Session:
Session 13
Introduction - Chair: Meher PRAKASH
Session:
Session 3
Introduction - Chair: Nina PASTOR COLON
Session:
Session 7
Introduction - Chair: Sergio PANTANO GUTIERREZ
Session:
Session 2
Introduction - Chair: Sergio PANTANO GUTIERREZ
Session:
Session 11
Introduction - Chair: Alessandro LAIO
Session:
Session 4
Introduction - Chair: Robert BEST
Session:
Session 5
Linking structural ensembles from simulations to the analysis of individual cryo-EM images
Session:
Session 9
Cossio_Abstract.pdf
Cossio.pdf
Molecular dynamic studies of H202 permeation via Aquaporin-3
Session:
Session 8
Wragg.pdf
Molecular dynamic studies of H2O2 permeation via Aquaporin-3
Session:
Session 7
Molecular dynamics and RNA: A perfect match?
Session:
Session 13
Molecular simulations of membrane dynamics, remodeling and sensing
Session:
Session 5
Hummer.pdf
Molecular simulations of the dynamics of water in model cartilage
Session:
Session 7
Molecular simulations of the dynamics of water in model cartilage
Session:
Session 8
Madhavi.pdf
Moving domain QM/MM methods for interactions of human estrogen receptor alpha with endocrine disruptive chemicals
Session:
Session 3
Abstract_Omolloh.pdf
OPENING/WELCOME REMARKS
Session:
Session 1
On the development of a Novel Bio-Molecular NanoSwitch: A Theoretical Investigation
Session:
Session 4
Elhabashy_Abstract.pdf
Open panel discussion
Session:
Session 13
Protein in cell. Toward microscopic simulations of cell-like environments
Session:
Session 5
sterpone.ictp.2017.pdf
Protons at the membrane water interface
Session:
Session 13
Pohl_-_abstract.pdf
REGISTRATION & ADMINISTRATIVE FORMALITIES
Session:
Session 1
Role of the subunit interactions in the conformational transitions in adult human hemoglobin: an explicit solvent molecular dynamics study
Session:
Session 4
Role of water in bone microstructure
Session:
Session 8
Tiwari.pdf
Role of water in bone microstructure
Tiwari.pdf
Separating the wheat from the chaff: tips on how to identify and characterize essential movements in frantically shaking proteins
Session:
Session 7
Palma.pdf
Palma.pdf
Shoot first, ask questions later: from molecular simulations to protein function
Session:
Session 10
Hummer.pdf
Stability of Biopolymers in Aqueous Solution. GMPC Approach
Session:
Session 4
Asatryan.pdf
Asatryan.pdf
Structural characterization of the TATA binding protein molecular surface from eukaryotic parasites, identification of druggable binding pockets
Session:
Session 11
Angel_Santiago.pdf
Structure and mechanism of the ATP synthase membrane motor inferred from quantitative integrative modeling
Session:
Session 5
Leone_Alvarez.pdf
Leone.pdf
TBA
Session:
Session 9
The Catalytic Mechanism of Pfk-2: first computational approximation
Session:
Session 3
Organizers
Alessandro Laio, Carmen Nina Pastor Colon, Lucy Kiruri
ICTP Local Organizer: Ali Hassanali
Co-sponsors