Emad Tajkhorshid

According to our database, Emad Tajkhorshid authored at least 20 papers between 2004 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2024

GOLEM: Automated and Robust Cryo-EM-Guided Ligand Docking with Explicit Water Molecules.

Zhiyu Zhao, Emad Tajkhorshid

J. Chem. Inf. Model., 2024

Improved Highly Mobile Membrane Mimetic Model for Investigating Protein-Cholesterol Interactions.

Muyun Lihan, Emad Tajkhorshid

J. Chem. Inf. Model., 2024

Topological Learning Approach to Characterizing Biological Membranes.

Andres S. Arango, Hyun Park, Emad Tajkhorshid

J. Chem. Inf. Model., 2024

2023

VMD as a Platform for Interactive Small Molecule Preparation and Visualization in Quantum and Classical Simulations.

Mariano Spivak, John E. Stone, João Ribeiro, Jan Saam, Peter L. Freddolino, Rafael C. Bernardi, Emad Tajkhorshid

J. Chem. Inf. Model., August, 2023

Prediction of Diblock Copolymer Morphology via Machine Learning.

Hyun Park, Boyuan Yu, Juhae Park, Ge Sun, Emad Tajkhorshid, Juan J. de Pablo, Ludwig Schneider

CoRR, 2023

GHP-MOFassemble: Diffusion modeling, high throughput screening, and molecular dynamics for rational discovery of novel metal-organic frameworks for carbon capture at scale.

Hyun Park, Xiaoli Yan, Ruijie Zhu, Eliu A. Huerta, Santanu Chaudhuri, Donny Cooper, Ian T. Foster, Emad Tajkhorshid

CoRR, 2023

Cybershuttle: An End-to-End Cyberinfrastructure Continuum to Accelerate Discovery in Science and Engineering.

Suresh Marru, Marlon E. Pierce, Beth Plale, Sudhakar Pamidighantam, Dimuthu Wannipurage, Marcus Christie, Isuru Ranawaka, Eroma Abeysinghe, Rob Quick, Emad Tajkhorshid, Seid Koric, Jim Basney, Mariano Spivak, Barry Isralewitz, Rafael C. Bernardi, Diego Gomes, Giri P. Krishnan, Maxim Bazhenov, Shava Smallen, Amit Majumdar, Anton Arkhipov, Kael Dai, Xiao-Ping Liu, Kenneth Yoshimoto

Proceedings of the Practice and Experience in Advanced Research Computing, 2023

2022

Assembly and Analysis of Cell-Scale Membrane Envelopes.

Josh Vincent Vermaas, Christopher G. Mayne, Eric Shinn, Emad Tajkhorshid

J. Chem. Inf. Model., 2022

Membrane Mixer: A Toolkit for Efficient Shuffling of Lipids in Heterogeneous Biological Membranes.

Giuseppe Licari, Sepehr Dehghani-Ghahnaviyeh, Emad Tajkhorshid

J. Chem. Inf. Model., 2022

Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action.

Anda Trifan, Defne Gorgun, Michael Salim, Zongyi Li, Alexander Brace, Maxim Zvyagin, Heng Ma, Austin Clyde, David Clark, David J. Hardy, Tom Burnley, Lei Huang, John D. McCalpin, Murali Emani, Hyenseung Yoo, Junqi Yin, Aristeidis Tsaris, Vishal Subbiah, Tanveer Raza, Jessica Liu, Noah Trebesch, Geoffrey Wells, Venkatesh Mysore, Tom Gibbs, James C. Phillips, S. Chakra Chennubhotla, Ian T. Foster, Rick Stevens, Anima Anandkumar, Venkatram Vishwanath, John E. Stone, Emad Tajkhorshid, Sarah A. Harris, Arvind Ramanathan

Int. J. High Perform. Comput. Appl., 2022

End-to-end AI Framework for Hyperparameter Optimization, Model Training, and Interpretable Inference for Molecules and Crystals.

Hyun Park, Ruijie Zhu, Eliu A. Huerta, Santanu Chaudhuri, Emad Tajkhorshid, Donny Cooper

CoRR, 2022

Experiences Porting NAMD to the Data Parallel C++ Programming Model.

David J. Hardy, Jaemin Choi, Wei Jiang, Emad Tajkhorshid

Proceedings of the IWOCL'22: International Workshop on OpenCL, Bristol, United Kingdom, May 10, 2022

2021

Lessons Learned from Responsive Molecular Dynamics Studies of the COVID-19 Virus.

David J. Hardy, John E. Stone, Barry Isralewitz, Emad Tajkhorshid

Proceedings of the IEEE/ACM HPC for Urgent Decision Making, 2021

2020

Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD.

Haochuan Chen, Julio D. C. Maia, Brian K. Radak, David J. Hardy, Wensheng Cai, Christophe Chipot, Emad Tajkhorshid

J. Chem. Inf. Model., 2020

Microscopic Characterization of GRP1 PH Domain Interaction with Anionic Membranes.

Shashank Pant, Emad Tajkhorshid

J. Comput. Chem., 2020

2016

TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD.

Josh Vincent Vermaas, David J. Hardy, John E. Stone, Emad Tajkhorshid, Axel Kohlmeyer

J. Chem. Inf. Model., 2016

2013

Rapid parameterization of small molecules using the force field toolkit.

Christopher G. Mayne, Jan Saam, Klaus Schulten, Emad Tajkhorshid, James C. Gumbart

J. Comput. Chem., 2013

2010

Modeling and Dynamics of the Inward-Facing State of a Na⁺/Cl^- Dependent Neurotransmitter Transporter Homologue.

Saher Afshan Shaikh, Emad Tajkhorshid

PLoS Comput. Biol., 2010

2005

Scalable molecular dynamics with NAMD.

James C. Phillips, Rosemary Braun, Wei Wang, James C. Gumbart, Emad Tajkhorshid, Elizabeth Villa, Christophe Chipot, Robert D. Skeel, Laxmikant V. Kalé, Klaus Schulten

J. Comput. Chem., 2005

2004

Classical force field parameters for the heme prosthetic group of cytochrome c.

Felix Autenrieth, Emad Tajkhorshid, Jérôme Baudry, Zaida Luthey-Schulten

J. Comput. Chem., 2004