Doros N. Theodorou

Publication Activity (10 Years)

Years Active: 2005-2023
Publications (10 Years): 8

Top Topics

Molecular Dynamics Simulations

Protein Sequences

Top Venues

Comput. Phys. Commun.

Publications

Aristotelis P. Sgouros, Doros N. Theodorou
Addressing the Folding of Intermolecular Springs in Particle Simulations: Fixed Image Convention. Comput. 11 (6) (2023)
Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis, Doros N. Theodorou, Niki Vergadou
Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls. SETN (2022)
Dimitris Nasikas, Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis, Doros N. Theodorou, Niki Vergadou
Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules. SETN (2022)
Dimitris Nasikas, Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis, Doros N. Theodorou, Niki Vergadou
Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules. CoRR (2022)
Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis, Doros N. Theodorou, Niki Vergadou
Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls. CoRR (2022)
Constantinos J. Revelas, Aristotelis P. Sgouros, Apostolos T. Lakkas, Doros N. Theodorou
RuSseL: A Self-Consistent Field Theory Code for Inhomogeneous Polymer Interphases. Comput. 9 (5) (2021)
Georgios G. Vogiatzis, Lambèrt C. A. van Breemen, Doros N. Theodorou, Markus Hütter
Free energy calculations by molecular simulations of deformed polymer glasses. Comput. Phys. Commun. 249 (2020)
Stavros Chatzieleftheriou, Stefanos Anogiannakis, Doros N. Theodorou, Nikos D. Lagaros
SimNano: A Trust Region Strategy for Large-Scale Molecular Systems Energy Minimization Based on Exact Second-Order Derivative Information. J. Chem. Inf. Model. 59 (1) (2019)
Doros N. Theodorou
Hierarchical modeling of amorphous polymers. Comput. Phys. Commun. 169 (1-3) (2005)