Amedeo Caflisch

Orcid: 0000-0002-2317-6792

According to our database¹, Amedeo Caflisch authored at least 30 papers between 1996 and 2023.

Collaborative distances:

Dijkstra number² of four.
Erdős number³ of four.

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PhD thesis

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On csauthors.net:

Bibliography

2023

Exploring the Binding Pathway of Novel Nonpeptidomimetic Plasmepsin V Inhibitors.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., November, 2023

2022

Dynamics of the Histone Acetyltransferase Lysine-Rich Loop in the Catalytic Core of the CREB-Binding Protein.

[BibT_eX]

[DOI]

Ilaria Salutari

Amedeo Caflisch

J. Chem. Inf. Model., 2022

2020

An ABSINTH-Based Protocol for Predicting Binding Affinities between Proteins and Small Molecules.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2020

Structural and Dynamic Insights into Redundant Function of YTHDF Proteins.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2020

Assessment of the Fragment Docking Program SEED.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2020

2018

In Silico Identification of JMJD3 Demethylase Inhibitors.

[BibT_eX]

[DOI]

Carmen Esposito

L. Wiedmer

Amedeo Caflisch

J. Chem. Inf. Model., 2018

2017

Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., October, 2017

2014

Fragment-Based Docking: Development of the CHARMMing Web User Interface as a Platform for Computer-Aided Drug Design.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2014

ALMOST: An all atom molecular simulation toolkit for protein structure determination.

[BibT_eX]

[DOI]

Biao Fu

Aleksandr B. Sahakyan

Carlo Camilloni

Gian Gaetano Tartaglia

J. Comput. Chem., 2014

2013

A scalable algorithm to order and annotate continuous observations reveals the metastable states visited by dynamical systems.

[BibT_eX]

[DOI]

Nicolas Blöchliger

Andreas Vitalis

Amedeo Caflisch

Comput. Phys. Commun., 2013

2011

The Free Energy Landscape of Small Molecule Unbinding.

[BibT_eX]

[DOI]

Danzhi Huang

Amedeo Caflisch

PLoS Comput. Biol., 2011

Wordom: A user-friendly program for the analysis of molecular structures, trajectories, and free energy surfaces.

[BibT_eX]

[DOI]

J. Comput. Chem., 2011

2010

Kinase selectivity potential for inhibitors targeting the ATP binding site: a network analysis.

[BibT_eX]

[DOI]

Bioinform., 2010

2009

Data Management System for Distributed Virtual Screening.

[BibT_eX]

[DOI]

Ting Zhou

Amedeo Caflisch

J. Chem. Inf. Model., 2009

CHARMM: The biomolecular simulation program.

[BibT_eX]

[DOI]

J. Comput. Chem., 2009

2008

Fragment-Based de Novo Ligand Design by Multiobjective Evolutionary Optimization.

[BibT_eX]

[DOI]

Fabian Dey

Amedeo Caflisch

J. Chem. Inf. Model., 2008

FACTS: Fast analytical continuum treatment of solvation.

[BibT_eX]

[DOI]

Urs Haberthür

Amedeo Caflisch

J. Comput. Chem., 2008

Multistep greedy algorithm identifies community structure in real-world and computer-generated networks

[BibT_eX]

[DOI]

Philipp Schuetz

Amedeo Caflisch

CoRR, 2008

2007

Efficient Modularity Optimization: Multi-Step Greedy Algorithm and Vertex Mover Refinement

[BibT_eX]

[DOI]

Philipp Schuetz

Amedeo Caflisch

CoRR, 2007

Wordom: a program for efficient analysis of molecular dynamics simulations.

[BibT_eX]

[DOI]

Bioinform., 2007

2004

Automated docking of highly flexible ligands by genetic algorithms: A critical assessment.

[BibT_eX]

[DOI]

J. Comput. Chem., 2004

2003

Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solution.

[BibT_eX]

[DOI]

J. Comput. Chem., 2003

Combining Task- and Data Parallelism to Speed up Protein Folding on a Desktop Grid Platform.

[BibT_eX]

[DOI]

Proceedings of the 3rd IEEE International Symposium on Cluster Computing and the Grid (CCGrid 2003), 2003

2002

Performance Characterization of a Molecular Dynamics Code on PC Clusters: Is There Any Easy Parallelism in CHARMM?.

[BibT_eX]

[DOI]

Proceedings of the 16th International Parallel and Distributed Processing Symposium (IPDPS 2002), 2002

2001

Structure-based ligand design by a build-up approach and genetic algorithm search in conformational space.

[BibT_eX]

[DOI]

Nicolas Budin

Nicolas Majeux

Catherine Tenette-Souaille

Amedeo Caflisch

J. Comput. Chem., 2001

2000

Design of dimerization inhibitors of HIV-1 aspartic proteinase: A computer-based combinatorial approach.

[BibT_eX]

[DOI]

Amedeo Caflisch

Hans J. Schramm

Martin Karplus

J. Comput. Aided Mol. Des., 2000

1999

Comment on the validation of continuum electrostatics models.

[BibT_eX]

[DOI]

Marco Scarsi

Amedeo Caflisch

J. Comput. Chem., 1999

1998

Docking small ligands in flexible binding sites.

[BibT_eX]

[DOI]

Joannis Apostolakis

Andreas Plückthun

Amedeo Caflisch

J. Comput. Chem., 1998

1997

Docking by Monte Carlo minimization with a solvation correction: Application to an FKBP - substrate complex.

[BibT_eX]

[DOI]

Amedeo Caflisch

Stefan Fischer

Martin Karplus

J. Comput. Chem., 1997

1996

Computational combinatorial ligand design: Application to human alpha-thrombin.

[BibT_eX]

[DOI]

Amedeo Caflisch

J. Comput. Aided Mol. Des., 1996

Amedeo Caflisch

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