Amedeo Caflisch - researchr alias

researchr

You are not signed in
Sign in
Sign up

Viewing Publication 1 - 28 from 28

2023

Exploring the Binding Pathway of Novel Nonpeptidomimetic Plasmepsin V InhibitorsRaitis Bobrovs, Laura Drunka, Iveta Kanepe, Aigars Jirgensons, Amedeo Caflisch, Matteo Salvalaglio, Kristaps Jaudzems. jcisd, 63(21):6890-6899, November 2023. [doi]

2022

Dynamics of the Histone Acetyltransferase Lysine-Rich Loop in the Catalytic Core of the CREB-Binding ProteinIlaria Salutari, Amedeo Caflisch. jcisd, 62(4):1014-1024, 2022. [doi]

2020

2018

In Silico Identification of JMJD3 Demethylase InhibitorsCarmen Esposito, L. Wiedmer, Amedeo Caflisch. jcisd, 58(10):2151-2163, 2018. [doi]

2017

Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand DockingJean-Rémy Marchand, Andrea Dalle Vedove, Graziano Lolli, Amedeo Caflisch. jcisd, 57(10):2584-2597, October 2017. [doi]

2014

ALMOST: An all atom molecular simulation toolkit for protein structure determinationBiao Fu, Aleksandr B. Sahakyan, Carlo Camilloni, Gian Gaetano Tartaglia, Emanuele Paci, Amedeo Caflisch, Michele Vendruscolo, Andrea Cavalli. jcc, 35(14):1101-1105, 2014. [doi]

Fragment-Based Docking: Development of the CHARMMing Web User Interface as a Platform for Computer-Aided Drug DesignYuri Pevzner, Emilie Frugier, Vinushka Schalk, Amedeo Caflisch, H. Lee Woodcock III. jcisd, 54(9):2612-2620, 2014. [doi]

2013

A scalable algorithm to order and annotate continuous observations reveals the metastable states visited by dynamical systemsNicolas Blöchliger, Andreas Vitalis, Amedeo Caflisch. cphysics, 184(11):2446-2453, 2013. [doi]

2011

The Free Energy Landscape of Small Molecule UnbindingDanzhi Huang, Amedeo Caflisch. ploscb, 7(2), 2011. [doi]

Wordom: A user-friendly program for the analysis of molecular structures, trajectories, and free energy surfacesMichele Seeber, Angelo Felline, Francesco Raimondi, Stefanie Muff, Ran Friedman, Francesco Rao, Amedeo Caflisch, Francesca Fanelli. jcc, 32(6):1183-1194, 2011. [doi]

2010

Kinase selectivity potential for inhibitors targeting the ATP binding site: a network analysisDanzhi Huang, Ting Zhou, Karine Lafleur, Cristina Nevado, Amedeo Caflisch. bioinformatics, 26(2):198-204, 2010. [doi]

2009

2008

Fragment-Based de Novo Ligand Design by Multiobjective Evolutionary OptimizationFabian Dey, Amedeo Caflisch. jcisd, 48(3):679-690, 2008. [doi]

FACTS: Fast analytical continuum treatment of solvationUrs Haberthür, Amedeo Caflisch. jcc, 29(5):701-715, 2008. [doi]

2007

Wordom: a program for efficient analysis of molecular dynamics simulationsMichele Seeber, Marco Cecchini, Francesco Rao, Giovanni Settanni, Amedeo Caflisch. bioinformatics, 23(19):2625-2627, 2007. [doi]

2004

Automated docking of highly flexible ligands by genetic algorithms: A critical assessmentMarco Cecchini, Peter Kolb, Nicolas Majeux, Amedeo Caflisch. jcc, 25(3):412-422, 2004. [doi]

2003

Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solutionUrs Haberthür, Nicolas Majeux, Philipp Werner, Amedeo Caflisch. jcc, 24(15):1936-1949, 2003. [doi]

Combining Task- and Data Parallelism to Speed up Protein Folding on a Desktop Grid PlatformBennet Uk, Michela Taufer, Thomas Stricker, Giovanni Settanni, Andrea Cavalli, Amedeo Caflisch. ccgrid 2003: 240 [doi]

2002

Performance Characterization of a Molecular Dynamics Code on PC Clusters: Is There Any Easy Parallelism in CHARMM?Michela Taufer, Egon Perathoner, Andrea Cavalli, Amedeo Caflisch, Thomas Stricker. ipps 2002: [doi]

2001

Structure-based ligand design by a build-up approach and genetic algorithm search in conformational spaceNicolas Budin, Nicolas Majeux, Catherine Tenette-Souaille, Amedeo Caflisch. jcc, 22(16):1956-1970, 2001. [doi]

2000

Design of dimerization inhibitors of HIV-1 aspartic proteinase: A computer-based combinatorial approachAmedeo Caflisch, Hans J. Schramm, Martin Karplus. jcamd, 14(2):161-179, 2000. [doi]

1999

Comment on the validation of continuum electrostatics modelsMarco Scarsi, Amedeo Caflisch. jcc, 20(14):1533-1536, 1999. [doi]

1998

Docking small ligands in flexible binding sitesJoannis Apostolakis, Andreas Plückthun, Amedeo Caflisch. jcc, 19(1):21-37, 1998. [doi]

1997

Docking by Monte Carlo minimization with a solvation correction: Application to an FKBP - substrate complexAmedeo Caflisch, Stefan Fischer 0004, Martin Karplus. jcc, 18(6):723-743, 1997. [doi]

1996

Computational combinatorial ligand design: Application to human alpha-thrombinAmedeo Caflisch. jcamd, 10(5):372-396, 1996.

Sign in or sign up to see more results.

runs on WebDSL