Group Meetings

Updated May 15, 2025

Summer 2025

Subgroups Meeting Schedule

The subgroup meetings are on Fridays from 9:00 am to 10:00 am in Chem 262:

• Molecular Crystals: May 30, June 13, June 27, July 18, August 1, August 15
• Biomolecules: June 6, June 20, July 11, July 25, August 8

Group Meeting Schedule

The group meetings are on Wednesday from 1:00 pm to 3:00 pm in Chem 262.

Journal Club Rotation:
Kriti, Aloka, Pradip, Shikshya, Sara, Kabita, Jaya, Dipesh, Oriana, Logan, Omar

• August 20, 2025
  No group meeting – ACS Fall Meeting in Washington DC

• August 13, 2025
  Practice talks for the ACS Fall Meeting in Washington DC

• August 6, 2025
  Practice talks for the ACS Fall Meeting in Washington DC

• July 30, 2025
  Run through of initial draft of presentations/posters for the ACS Fall Meeting in Washington DC

• July 23, 2025
  Research updates (everyone)

• July 16, 2025
  Journal Club - Omar
  Paper: TBD

• July 9, 2025
  Journal Club - Logan
  Paper: TBD

• July 2, 2025
  Journal Club - Oriana
  Paper: TBD

• June 25, 2025
  Research updates (everyone)

• June 18, 2025
  Journal Club - Dipesh
  Paper: Prebound State Discovered in the Unbinding Pathway of Fluorinated Variants of the Trypsin-BPTI Complex Using Random Acceleration Molecular Dynamics Simulations

• June 11, 2025
  Journal Club - Jaya
  Paper: SHINE: Deterministic Many-to-Many Clustering of Molecular Pathways

• June 4, 2025
  Journal Club - Kabita
  Paper: The importance of intramolecular hydrogen bonds on the translocation of the small drug piracetam through a lipid bilayer

• May 28, 2025
  Journal Club - Sara
  Paper: Locating Transition States for Biomolecular Dynamics via Invertible Dimensionality Reduction

• May 21, 2025
  Research updates (everyone) – starts at 12 pm

Spring 2025

Subgroups Meeting Schedule

The subgroup meetings are on Wednesdays from 2:00 pm to 3:00 pm in Chem 262:

• Molecular Crystals: February 5, March 5, April 2, April 16, April 30 (tentative)
• Biomolecules: February 19, March 19, April 9, April 23,

Group Meeting Schedule

The group meetings are on Fridays from 1:00 pm to 3:00 pm in Chem 262.

Journal Club Rotation:
Kriti, Aloka, Pradip, Shikshya, Sara, Kabita, Jaya, Dipesh, Oriana, Logan, Omar

• May 9, 2025
  Journal Club - Kriti
  Paper: Enhanced Sampling of Crystal Nucleation with Graph Representation Learnt Variables

• May 2, 2025
  No group meeting - Reading Day

• April 25, 2025
  Practice talks for the ACS DFW Meeting in Miniature (MiM)

• April 18, 2025 No group meeting - Third-Year Talks

• April 11, 2025
  Journal Club - Pradip
  Paper: Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path

• April 4, 2025
  Journal Club - Aloka
  Paper: Comprehensive Evaluation of Fourteen Docking Programs on Protein-Peptide Complexes

• March 28, 2025
  Journal Club - Shikshya
  Paper: Linker-Determined Folding and Hydrophobic Interactions Explain a Major Difference in PROTAC Cell Permeability

• March 21, 2025
  Research updates (everyone)

• March 14, 2025
  No group meeting - Spring Break

• March 7, 2025
  Journal Club - Omar
  Paper: Faster Sampling in Molecular Dynamics Simulations with TIP3P‐F Water

• February 28, 2025
  No group meeting - Texas Computational Chemistry Symposium at TWU

• February 21, 2025
  Practice talks for the Texas Computational Chemistry Symposium

• February 14, 2025
  Practice talks for the Texas Computational Chemistry Symposium

• February 7, 2025
  Journal Club - Logan
  Paper: How to train a neural network potential

• January 31, 2025
  Research updates (everyone)

• January 24, 2025
  No group meeting

• January 17, 2025
  General discussions

Fall 2024

The group meetings were on Fridays from 1:00 pm to 2:30 pm in Chem 262.

Journal Club rotation: Kriti, Aloka, Pradip, Shikshya, Sara, Kabita, Jaya, Dipesh, Oriana, Logan, Omar

Group Meeting Schedule

• December 6, 2024
  Research updates (everyone)

• November 29, 2024
  No Group Meeting - Thanksgiving Week

• November 22, 2024
  Journal Club - Oriana
  Paper: Understanding Ring Puckering in Small Molecules and Cyclic Peptides

• November 15, 2024
  No Group Meeting - OV away

• November 8, 2024
  Journal Club - Dipesh
  Paper: Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD

• November 1, 2024
  No Group Meeting - OV away

• October 25, 2024
  Journal Club - Jaya
  Paper: Quantifying Protein-Protein Interactions in Molecular Simulations

• October 18, 2024
  Research updates (everyone)

• October 11, 2024
  Journal Club - Shikshya
  Paper: Enhanced Sampling of Biomolecular Slow Conformational Transitions Using Adaptive Sampling and Machine Learning

• October 4, 2024
  No Group Meeting - UNT Research Day

• September 27, 2024
  No Group Meeting

• September 20, 2024
  Seminar (virtual)
  Helgi I. Ingólfsson, Lawrence Livermore National Laboratory
  Machine Learning-Driven Multiscale Simulations for Mapping Protein Conformational Transitions, showcased for RAS-RAF Activation

• September 13, 2024
  Seminar (in person)
  Guru Khalsa, UNT Department of Physics
  Ultrafast symmetry control in crystalline materials with light

• September 6, 2024
  Journal Club - Pradip
  Paper: Machine Learning Nucleation Collective Variables with Graph Neural Networks

• August 30, 2024
  General discussions

• August 23, 2024
  Journal Club - Aloka
  Paper: Calculating Protein-Ligand Residence Times through State Predictive Information Bottleneck Based Enhanced Sampling