Adam Hospital

Affiliations

Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology (BIST), Baldiri Reixac, 10, 08028 Barcelona, Spain.

Publications (25)

DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs.

Journal of chemical theory and computation

Avec: David Moreno , Sanja Zivanovic , Francesco Colizzi , Adam Hospital , Juan Aranda , Robert Soliva , Modesto Orozco

Oncogenic mutations at the EGFR ectodomain structurally converge to remove a steric hindrance on a kinase-coupled cryptic epitope.

Proceedings of the National Academy of Sciences of the United States of America

Avec: Laura Orellana , Amy H Thorne , Rafael Lema , Johan Gustavsson , Alison D Parisian , Adam Hospital , Tiago N Cordeiro , Pau Bernadó , Andrew M Scott , Isabelle Brun-Heath , Erik Lindahl , Webster K Cavenee , Frank B Furnari , Modesto Orozco

The static and dynamic structural heterogeneities of B-DNA: extending Calladine-Dickerson rules.

Nucleic acids research

Avec: Pablo D Dans , Alexandra Balaceanu , Marco Pasi , Alessandro S Patelli , Daiva Petkevičiūtė , Jürgen Walther , Adam Hospital , Genís Bayarri , Richard Lavery , John H Maddocks , Modesto Orozco

Nucleosome Dynamics: a new tool for the dynamic analysis of nucleosome positioning.

Nucleic acids research

Avec: Diana Buitrago , Laia Codó , Ricard Illa , Pau de Jorge , Federica Battistini , Oscar Flores , Genis Bayarri , Romina Royo , Marc Del Pino , Simon Heath , Adam Hospital , Josep Lluís Gelpí , Isabelle Brun Heath , Modesto Orozco

BioExcel Building Blocks REST API (BioBB REST API), programmatic access to interoperable biomolecular simulation tools.

Bioinformatics (Oxford, England)

Avec: Genís Bayarri , Pau Andrio , Adam Hospital , Modesto Orozco , Josep Lluís Gelpí

Using interactive Jupyter Notebooks and BioConda for FAIR and reproducible biomolecular simulation workflows.

PLoS computational biology

Avec: Genís Bayarri , Pau Andrio , Josep Lluís Gelpí , Adam Hospital , Modesto Orozco

Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics.

Angewandte Chemie (International ed. in English)

Avec: Francesco Colizzi , Adam Hospital , Sanja Zivanovic , Modesto Orozco

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.

Digital discovery

Avec: Matthew L Evans , Johan Bergsma , Andrius Merkys , Casper W Andersen , Oskar B Andersson , Daniel Beltrán , Evgeny Blokhin , Tara M Boland , Rubén Castañeda Balderas , Kamal Choudhary , Alberto Díaz Díaz , Rodrigo Domínguez García , Hagen Eckert , Kristjan Eimre , María Elena Fuentes Montero , Adam M Krajewski , Jens Jørgen Mortensen , José Manuel Nápoles Duarte , Jacob Pietryga , Ji Qi , Felipe de Jesús Trejo Carrillo , Antanas Vaitkus , Jusong Yu , Adam Zettel , Pedro Baptista de Castro , Johan Carlsson , Tiago F T Cerqueira , Simon Divilov , Hamidreza Hajiyani , Felix Hanke , Kevin Jose , Corey Oses , Janosh Riebesell , Jonathan Schmidt , Donald Winston , Christen Xie , Xiaoyu Yang , Sara Bonella , Silvana Botti , Stefano Curtarolo , Claudia Draxl , Luis Edmundo Fuentes Cobas , Adam Hospital , Zi-Kui Liu , Miguel A L Marques , Nicola Marzari , Andrew J Morris , Shyue Ping Ong , Modesto Orozco , Kristin A Persson , Kristian S Thygesen , Chris Wolverton , Markus Scheidgen , Cormac Toher , Gareth J Conduit , Giovanni Pizzi , Saulius Gražulis , Gian-Marco Rignanese , Rickard Armiento

How B-DNA Dynamics Decipher Sequence-Selective Protein Recognition.

Journal of molecular biology

Avec: Federica Battistini , Adam Hospital , Diana Buitrago , Diego Gallego , Pablo D Dans , Josep Lluis Gelpí , Modesto Orozco

Modulation of the helical properties of DNA: next-to-nearest neighbour effects and beyond.

Nucleic acids research

Avec: Alexandra Balaceanu , Diana Buitrago , Jürgen Walther , Adam Hospital , Pablo D Dans , Modesto Orozco

Molywood: streamlining the design and rendering of molecular movies.

Bioinformatics (Oxford, England)

Avec: Miłosz Wieczór , Adam Hospital , Genis Bayarri , Jacek Czub , Modesto Orozco

A community proposal to integrate structural bioinformatics activities in ELIXIR (3D-Bioinfo Community).

F1000Research

Avec: Christine Orengo , Sameer Velankar , Shoshana Wodak , Vincent Zoete , Alexandre M J J Bonvin , Arne Elofsson , K Anton Feenstra , Dietland L Gerloff , Thomas Hamelryck , John M Hancock , Manuela Helmer-Citterich , Adam Hospital , Modesto Orozco , Anastassis Perrakis , Matthias Rarey , Claudio Soares , Joel L Sussman , Janet M Thornton , Pierre Tuffery , Gabor Tusnady , Rikkert Wierenga , Tiina Salminen , Bohdan Schneider

MD-DATA: the legacy of the ABC Consortium.

Biophysical reviews

Avec: Adam Hospital , Modesto Orozco

Bioactive Conformational Ensemble Server and Database. A Public Framework to Speed Up

Journal of chemical theory and computation

Avec: Sanja Zivanovic , Genís Bayarri , Francesco Colizzi , David Moreno , Josep Lluís Gelpí , Robert Soliva , Adam Hospital , Modesto Orozco

BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows.

Scientific data

Avec: Pau Andrio , Adam Hospital , Javier Conejero , Luis Jordá , Marc Del Pino , Laia Codo , Stian Soiland-Reyes , Carole Goble , Daniele Lezzi , Rosa M Badia , Modesto Orozco , Josep Ll Gelpi

Synthesis and structure-activity relationships of 3,4,5-trisubstituted-1,2,4-triazoles: high affinity and selective somatostatin receptor-4 agonists for Alzheimer's disease treatment.

RSC medicinal chemistry

Avec: William L Neumann , Karin E Sandoval , Shirin Mobayen , Mahsa Minaeian , Stephen G Kukielski , Khush N Srabony , Rafael Frare , Olivia Slater , Susan A Farr , Michael L Niehoff , Audrey Hospital , Maria Kontoyianni , A Michael Crider , Ken A Witt

3dRS, a Web-Based Tool to Share Interactive Representations of 3D Biomolecular Structures and Molecular Dynamics Trajectories.

Frontiers in molecular biosciences

Avec: Genís Bayarri , Adam Hospital , Modesto Orozco

BioExcel Building Blocks Workflows (BioBB-Wfs), an integrated web-based platform for biomolecular simulations.

Nucleic acids research

Avec: Genís Bayarri , Pau Andrio , Adam Hospital , Modesto Orozco , Josep Lluís Gelpí

Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?

Biophysical reviews

Avec: Gabriela da Rosa , Leandro Grille , Victoria Calzada , Katya Ahmad , Juan Pablo Arcon , Federica Battistini , Genís Bayarri , Thomas Bishop , Paolo Carloni , Thomas Cheatham Iii , Rosana Collepardo-Guevara , Jacek Czub , Jorge R Espinosa , Rodrigo Galindo-Murillo , Sarah A Harris , Adam Hospital , Charles Laughton , John H Maddocks , Agnes Noy , Modesto Orozco , Marco Pasi , Alberto Pérez , Daiva Petkevičiūtė-Gerlach , Rahul Sharma , Ran Sun , Pablo D Dans

High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations.

Journal of chemical information and modeling

Avec: Aristarc Suriñach , Adam Hospital , Yvonne Westermaier , Luis Jordà , Sergi Orozco-Ruiz , Daniel Beltrán , Francesco Colizzi , Pau Andrio , Robert Soliva , Martí Municoy , Josep Lluís Gelpí , Modesto Orozco

Sequence-Dependent Properties of the RNA Duplex.

Journal of chemical information and modeling

Avec: Federica Battistini , Alba Sala , Adam Hospital , Modesto Orozco

A new paradigm for molecular dynamics databases: the COVID-19 database, the legacy of a titanic community effort.

Nucleic acids research

Avec: Daniel Beltrán , Adam Hospital , Josep Lluís Gelpí , Modesto Orozco

Exploring the Conformational Landscape of Bioactive Small Molecules.

Journal of chemical theory and computation

Avec: Sanja Zivanovic , Francesco Colizzi , David Moreno , Adam Hospital , Robert Soliva , Modesto Orozco

A multi-modal coarse grained model of DNA flexibility mappable to the atomistic level.

Nucleic acids research

Avec: Jürgen Walther , Pablo D Dans , Alexandra Balaceanu , Adam Hospital , Genís Bayarri , Modesto Orozco

Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case.

Wiley interdisciplinary reviews. Computational molecular science

Avec: Miłosz Wieczór , Vito Genna , Juan Aranda , Rosa M Badia , Josep Lluís Gelpí , Vytautas Gapsys , Bert L de Groot , Erik Lindahl , Martí Municoy , Adam Hospital , Modesto Orozco

Réseau de co-auteurs

Modesto Orozco 24 collaborations

Genís Bayarri 8 collaborations

Josep Lluís Gelpí 8 collaborations

Francesco Colizzi 5 collaborations

Pablo D Dans 5 collaborations

Pau Andrio 5 collaborations

Sanja Zivanovic 4 collaborations

Robert Soliva 4 collaborations

Federica Battistini 4 collaborations

David Moreno 3 collaborations

Alexandra Balaceanu 3 collaborations

Jürgen Walther 3 collaborations

Diana Buitrago 3 collaborations

Daniel Beltrán 3 collaborations

Juan Aranda 2 collaborations

Erik Lindahl 2 collaborations

Marco Pasi 2 collaborations

John H Maddocks 2 collaborations

Genis Bayarri 2 collaborations

Marc Del Pino 2 collaborations

Miłosz Wieczór 2 collaborations

Jacek Czub 2 collaborations

Rosa M Badia 2 collaborations

Martí Municoy 2 collaborations

Laura Orellana 1 collaboration

Amy H Thorne 1 collaboration

Rafael Lema 1 collaboration

Johan Gustavsson 1 collaboration

Alison D Parisian 1 collaboration

Tiago N Cordeiro 1 collaboration

Pau Bernadó 1 collaboration

Andrew M Scott 1 collaboration

Isabelle Brun-Heath 1 collaboration

Webster K Cavenee 1 collaboration

Frank B Furnari 1 collaboration

Alessandro S Patelli 1 collaboration

Daiva Petkevičiūtė 1 collaboration

Richard Lavery 1 collaboration

Laia Codó 1 collaboration

Ricard Illa 1 collaboration

Pau de Jorge 1 collaboration

Oscar Flores 1 collaboration

Romina Royo 1 collaboration

Simon Heath 1 collaboration

Isabelle Brun Heath 1 collaboration

Matthew L Evans 1 collaboration

Johan Bergsma 1 collaboration

Andrius Merkys 1 collaboration

Casper W Andersen 1 collaboration

Oskar B Andersson 1 collaboration

Evgeny Blokhin 1 collaboration

Tara M Boland 1 collaboration

Rubén Castañeda Balderas 1 collaboration

Kamal Choudhary 1 collaboration

Alberto Díaz Díaz 1 collaboration

Rodrigo Domínguez García 1 collaboration

Hagen Eckert 1 collaboration

Kristjan Eimre 1 collaboration

María Elena Fuentes Montero 1 collaboration

Adam M Krajewski 1 collaboration

Jens Jørgen Mortensen 1 collaboration

José Manuel Nápoles Duarte 1 collaboration

Jacob Pietryga 1 collaboration

Ji Qi 1 collaboration

Felipe de Jesús Trejo Carrillo 1 collaboration

Antanas Vaitkus 1 collaboration

Jusong Yu 1 collaboration

Adam Zettel 1 collaboration

Pedro Baptista de Castro 1 collaboration

Johan Carlsson 1 collaboration

Tiago F T Cerqueira 1 collaboration

Simon Divilov 1 collaboration

Hamidreza Hajiyani 1 collaboration

Felix Hanke 1 collaboration

Kevin Jose 1 collaboration

Corey Oses 1 collaboration

Janosh Riebesell 1 collaboration

Jonathan Schmidt 1 collaboration

Donald Winston 1 collaboration

Christen Xie 1 collaboration

Xiaoyu Yang 1 collaboration

Sara Bonella 1 collaboration

Silvana Botti 1 collaboration

Stefano Curtarolo 1 collaboration

Claudia Draxl 1 collaboration

Luis Edmundo Fuentes Cobas 1 collaboration

Zi-Kui Liu 1 collaboration

Miguel A L Marques 1 collaboration

Nicola Marzari 1 collaboration

Andrew J Morris 1 collaboration

Shyue Ping Ong 1 collaboration

Kristin A Persson 1 collaboration

Kristian S Thygesen 1 collaboration

Chris Wolverton 1 collaboration

Markus Scheidgen 1 collaboration

Cormac Toher 1 collaboration

Gareth J Conduit 1 collaboration

Giovanni Pizzi 1 collaboration

Saulius Gražulis 1 collaboration

Gian-Marco Rignanese 1 collaboration

Rickard Armiento 1 collaboration

Diego Gallego 1 collaboration

Josep Lluis Gelpí 1 collaboration

Christine Orengo 1 collaboration

Sameer Velankar 1 collaboration

Shoshana Wodak 1 collaboration

Vincent Zoete 1 collaboration

Alexandre M J J Bonvin 1 collaboration

Arne Elofsson 1 collaboration

K Anton Feenstra 1 collaboration

Dietland L Gerloff 1 collaboration

Thomas Hamelryck 1 collaboration

John M Hancock 1 collaboration

Manuela Helmer-Citterich 1 collaboration

Anastassis Perrakis 1 collaboration

Matthias Rarey 1 collaboration

Claudio Soares 1 collaboration

Joel L Sussman 1 collaboration

Janet M Thornton 1 collaboration

Pierre Tuffery 1 collaboration

Gabor Tusnady 1 collaboration

Rikkert Wierenga 1 collaboration

Tiina Salminen 1 collaboration

Bohdan Schneider 1 collaboration

Javier Conejero 1 collaboration

Luis Jordá 1 collaboration

Laia Codo 1 collaboration

Stian Soiland-Reyes 1 collaboration

Carole Goble 1 collaboration

Daniele Lezzi 1 collaboration

Josep Ll Gelpi 1 collaboration

William L Neumann 1 collaboration

Karin E Sandoval 1 collaboration

Shirin Mobayen 1 collaboration

Mahsa Minaeian 1 collaboration

Stephen G Kukielski 1 collaboration

Khush N Srabony 1 collaboration

Rafael Frare 1 collaboration

Olivia Slater 1 collaboration

Susan A Farr 1 collaboration

Michael L Niehoff 1 collaboration

Audrey Hospital 1 collaboration

Maria Kontoyianni 1 collaboration

A Michael Crider 1 collaboration

Ken A Witt 1 collaboration

Gabriela da Rosa 1 collaboration

Leandro Grille 1 collaboration

Victoria Calzada 1 collaboration

Katya Ahmad 1 collaboration

Juan Pablo Arcon 1 collaboration

Thomas Bishop 1 collaboration

Paolo Carloni 1 collaboration

Thomas Cheatham Iii 1 collaboration

Rosana Collepardo-Guevara 1 collaboration

Jorge R Espinosa 1 collaboration

Rodrigo Galindo-Murillo 1 collaboration

Sarah A Harris 1 collaboration

Charles Laughton 1 collaboration

Agnes Noy 1 collaboration

Alberto Pérez 1 collaboration

Daiva Petkevičiūtė-Gerlach 1 collaboration

Rahul Sharma 1 collaboration

Ran Sun 1 collaboration

Aristarc Suriñach 1 collaboration

Yvonne Westermaier 1 collaboration

Luis Jordà 1 collaboration

Sergi Orozco-Ruiz 1 collaboration

Alba Sala 1 collaboration

Vito Genna 1 collaboration

Vytautas Gapsys 1 collaboration

Bert L de Groot 1 collaboration