Emad Tajkhorshid

Publication Activity (10 Years)

Years Active: 2004-2024
Publications (10 Years): 16

Top Topics

Lessons Learned

Molecular Dynamics

Severe Acute Respiratory Syndrome

Knowledge Economy

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

Publications

Andres S. Arango, Hyun Park, Emad Tajkhorshid
Topological Learning Approach to Characterizing Biological Membranes. J. Chem. Inf. Model. 64 (13) (2024)
Zhiyu Zhao, Emad Tajkhorshid
GOLEM: Automated and Robust Cryo-EM-Guided Ligand Docking with Explicit Water Molecules. J. Chem. Inf. Model. 64 (14) (2024)
Muyun Lihan, Emad Tajkhorshid
Improved Highly Mobile Membrane Mimetic Model for Investigating Protein-Cholesterol Interactions. J. Chem. Inf. Model. 64 (12) (2024)
Hyun Park, Xiaoli Yan, Ruijie Zhu, E. A. Huerta, Santanu Chaudhuri, Donny Cooper, Ian T. Foster, Emad Tajkhorshid
GHP-MOFassemble: Diffusion modeling, high throughput screening, and molecular dynamics for rational discovery of novel metal-organic frameworks for carbon capture at scale. CoRR (2023)
Mariano Spivak, John E. Stone, João Ribeiro, Jan Saam, Peter L. Freddolino, Rafael C. Bernardi, Emad Tajkhorshid
VMD as a Platform for Interactive Small Molecule Preparation and Visualization in Quantum and Classical Simulations. J. Chem. Inf. Model. 63 (15) (2023)
Hyun Park, Boyuan Yu, Juhae Park, Ge Sun, Emad Tajkhorshid, Juan J. de Pablo, Ludwig Schneider
Prediction of Diblock Copolymer Morphology via Machine Learning. CoRR (2023)
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
Cybershuttle: An End-to-End Cyberinfrastructure Continuum to Accelerate Discovery in Science and Engineering. PEARC (2023)
Hyun Park, Ruijie Zhu, E. A. Huerta, Santanu Chaudhuri, Emad Tajkhorshid, Donny Cooper
End-to-end AI Framework for Hyperparameter Optimization, Model Training, and Interpretable Inference for Molecules and Crystals. CoRR (2022)
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
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. 36 (5-6) (2022)
David J. Hardy, Jaemin Choi, Wei Jiang, Emad Tajkhorshid
Experiences Porting NAMD to the Data Parallel C++ Programming Model. IWOCL (2022)
Josh Vincent Vermaas, Christopher G. Mayne, Eric Shinn, Emad Tajkhorshid
Assembly and Analysis of Cell-Scale Membrane Envelopes. J. Chem. Inf. Model. 62 (3) (2022)
Giuseppe Licari, Sepehr Dehghani-Ghahnaviyeh, Emad Tajkhorshid
Membrane Mixer: A Toolkit for Efficient Shuffling of Lipids in Heterogeneous Biological Membranes. J. Chem. Inf. Model. 62 (4) (2022)
David J. Hardy, John E. Stone, Barry Isralewitz, Emad Tajkhorshid
Lessons Learned from Responsive Molecular Dynamics Studies of the COVID-19 Virus. UrgentHPC@SC (2021)
Shashank Pant, Emad Tajkhorshid
Microscopic Characterization of GRP1 PH Domain Interaction with Anionic Membranes. J. Comput. Chem. 41 (6) (2020)
Haochuan Chen, Julio D. C. Maia, Brian K. Radak, David J. Hardy, Wensheng Cai, Christophe Chipot, Emad Tajkhorshid
Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD. J. Chem. Inf. Model. 60 (11) (2020)
Josh Vincent Vermaas, David J. Hardy, John E. Stone, Emad Tajkhorshid, Axel Kohlmeyer
TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD. J. Chem. Inf. Model. 56 (6) (2016)
Christopher G. Mayne, Jan Saam, Klaus Schulten, Emad Tajkhorshid, James C. Gumbart
Rapid parameterization of small molecules using the force field toolkit. J. Comput. Chem. 34 (32) (2013)
Saher Afshan Shaikh, Emad Tajkhorshid
Dependent Neurotransmitter Transporter Homologue. PLoS Comput. Biol. 6 (8) (2010)
James C. Phillips, Rosemary Braun, Wei Wang, James C. Gumbart, Emad Tajkhorshid, Elizabeth Villa, Christophe Chipot, Robert D. Skeel, Laxmikant V. Kalé, Klaus Schulten
Scalable molecular dynamics with NAMD. J. Comput. Chem. 26 (16) (2005)
Felix Autenrieth, Emad Tajkhorshid, Jérôme Baudry, Zaida Luthey-Schulten
Classical force field parameters for the heme prosthetic group of cytochrome c. J. Comput. Chem. 25 (13) (2004)