Emad Tajkhorshid

22 papers Journal 19Unranked 3
YearRankTypeTitle / Venue / Authors
2025 J jnl
MOFA: Discovering Materials for Carbon Capture with a GenAI- and Simulation-Based Workflow.
CoRR
Xiaoli Yan, Nathaniel Hudson, Hyun Park, Daniel Grzenda, J. Gregory Pauloski, Marcus Schwarting, Haochen Pan, Hassan Harb, Sam Foreman, Chris Knight, Tom Gibbs, Kyle Chard, Santanu Chaudhuri, Emad Tajkhorshid, Ian T. Foster, Mohamad Moosavi, Logan T. Ward, Eliu A. Huerta
2024 J jnl
GOLEM: Automated and Robust Cryo-EM-Guided Ligand Docking with Explicit Water Molecules.
J. Chem. Inf. Model.
Zhiyu Zhao, Emad Tajkhorshid
2024 J jnl
Improved Highly Mobile Membrane Mimetic Model for Investigating Protein-Cholesterol Interactions.
J. Chem. Inf. Model.
Muyun Lihan, Emad Tajkhorshid
2024 J jnl
Topological Learning Approach to Characterizing Biological Membranes.
J. Chem. Inf. Model.
Andres S. Arango, Hyun Park, Emad Tajkhorshid
2023 — conf
Cybershuttle: An End-to-End Cyberinfrastructure Continuum to Accelerate Discovery in Science and Engineering.
PEARC
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 Enry Barreto Gomes, Giri P. Krishnan, Maxim Bazhenov, Shava Smallen, Amit Majumdar, Anton Arkhipov, Kael Dai, Xiao-Ping Liu, Kenneth Yoshimoto
2023 J jnl
End-to-end AI framework for interpretable prediction of molecular and crystal properties.
Mach. Learn. Sci. Technol.
Hyun Park, Ruijie Zhu, Eliu A. Huerta, Santanu Chaudhuri, Emad Tajkhorshid, Donny Cooper
2023 J jnl
GHP-MOFassemble: Diffusion modeling, high throughput screening, and molecular dynamics for rational discovery of novel metal-organic frameworks for carbon capture at scale.
CoRR
Hyun Park, Xiaoli Yan, Ruijie Zhu, Eliu A. Huerta, Santanu Chaudhuri, Donny Cooper, Ian T. Foster, Emad Tajkhorshid
2023 J jnl
Prediction of Diblock Copolymer Morphology via Machine Learning.
CoRR
Hyun Park, Boyuan Yu, Juhae Park, Ge Sun, Emad Tajkhorshid, Juan J. de Pablo, Ludwig Schneider
2023 J jnl
VMD as a Platform for Interactive Small Molecule Preparation and Visualization in Quantum and Classical Simulations.
J. Chem. Inf. Model.
Mariano Spivak, John E. Stone, João Ribeiro, Jan Saam, P. L. Freddolino, Rafael C. Bernardi, Emad Tajkhorshid
2022 J jnl
Assembly and Analysis of Cell-Scale Membrane Envelopes.
J. Chem. Inf. Model.
Josh Vincent Vermaas, Christopher G. Mayne, Eric Shinn, Emad Tajkhorshid
2022 J jnl
End-to-end AI Framework for Hyperparameter Optimization, Model Training, and Interpretable Inference for Molecules and Crystals.
CoRR
Hyun Park, Ruijie Zhu, Eliu A. Huerta, Santanu Chaudhuri, Emad Tajkhorshid, Donny Cooper
2022 — conf
Experiences Porting NAMD to the Data Parallel C++ Programming Model.
IWOCL
David J. Hardy, Jaemin Choi, Wei Jiang, Emad Tajkhorshid
2022 J jnl
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.
Int. J. High Perform. Comput. Appl.
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
2022 J jnl
Membrane Mixer: A Toolkit for Efficient Shuffling of Lipids in Heterogeneous Biological Membranes.
J. Chem. Inf. Model.
Giuseppe Licari, Sepehr Dehghani-Ghahnaviyeh, Emad Tajkhorshid
2021 — conf
Lessons Learned from Responsive Molecular Dynamics Studies of the COVID-19 Virus.
UrgentHPC@SC
David J. Hardy, John E. Stone, Barry Isralewitz, Emad Tajkhorshid
2020 J jnl
Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD.
J. Chem. Inf. Model.
Haochuan Chen, Julio D. C. Maia, Brian K. Radak, David J. Hardy, Wensheng Cai, Christophe Chipot, Emad Tajkhorshid
2020 J jnl
Microscopic Characterization of GRP1 PH Domain Interaction with Anionic Membranes.
J. Comput. Chem.
Shashank Pant, Emad Tajkhorshid
2016 J jnl
TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD.
J. Chem. Inf. Model.
Josh Vincent Vermaas, David J. Hardy, John E. Stone, Emad Tajkhorshid, Axel Kohlmeyer
2013 J jnl
Rapid parameterization of small molecules using the force field toolkit.
J. Comput. Chem.
Christopher G. Mayne, Jan Saam, Klaus Schulten, Emad Tajkhorshid, James C. Gumbart
2010 J jnl
Modeling and Dynamics of the Inward-Facing State of a Na
PLoS Comput. Biol.
Saher Afshan Shaikh, Emad Tajkhorshid
2005 J jnl
Scalable molecular dynamics with NAMD.
J. Comput. Chem.
James C. Phillips, Rosemary Braun, Wei Wang, James C. Gumbart, Emad Tajkhorshid, Elizabeth Villa, Christophe Chipot, Robert D. Skeel, Laxmikant V. Kalé, Klaus Schulten
2004 J jnl
Classical force field parameters for the heme prosthetic group of cytochrome c.
J. Comput. Chem.
Felix Autenrieth, Emad Tajkhorshid, Jérôme Baudry, Zaida Luthey-Schulten