Erwin Laure

Comprehensive computational design of ordered peptide macrocycles

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Molecular Dynamics Simulation for All

Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites

De novo design of buttressed loops for sculpting protein functions

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

Investigating uncertainty and sensitivity in integrated, multimedia environmental models: tools for FRAMES-3MRA

Integrated environmental modeling: A vision and roadmap for the future

Cryo-EM structure of the mechanically activated ion channel OSCA1.2

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

BlobSeer: Next-generation data management for large scale infrastructures

Ion-dependent protein–surface interactions from intrinsic solvent response

Computational Prediction of the Heterodimeric and Higher-Order Structure of gpE1/gpE2 Envelope Glycoproteins Encoded by Hepatitis C Virus

Data-intensive applications, challenges, techniques and technologies: A survey on Big Data

Handbook of Cloud Computing

Accelerated cryo-EM structure determination with parallelisation using GPUs in RELION-2

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

A Survey on the Internet of Things (IoT) Forensics: Challenges, Approaches, and Open Issues

On cloud security requirements, threats, vulnerabilities and countermeasures: A survey

Data-driven smart manufacturing

Big Data Security and Privacy Issues in the CLOUD

File-based replica management

OpusJava: A Java framework for distributed high performance computing

Programming the Grid with gLite*

Solving Software Challenges for Exascale