Diverse conformer sampling through MD

Driver	Approver	Contributors	Stakeholder
Pavan Behara Simon Boothroyd	David Mobley

Objective	Sampling regions of PES using MD to include a diverse set of conformers that are usually missed with conformer generation methods
Due date	27 Aug 2021
Key outcomes
Status	NOT STARTED

Problem Statement

In force field fitting we match to QM minima of the conformers and there is a need to sample the potential well for both high energy and low energy conformers to better capture the shape of PES. One way this can be done is by doing an MD simulation and picking up maximally diverse conformers from the trajectory.

Approach	Potholes to be aware of
Use omega like conformer generation method to generate a diverse set of starting points Do MD at 298K using MM another approach can be, a high temp and a low temp MD run Cluster the trajectory to find maximally diverse conformers Generate QM data for these conformers and use in fitting	MM PES might not be representative of QM PES (Danny Cole’s work) Need to provide energy to cross barriers and sample across diverse conformations Stochastically biased from the starting conformer

Discussion link: /wiki/spaces/~9498511/pages/2095742985

Scope

Must have:

Nice to have:

Not in scope:

Milestones and deadlines

Milestone	Owner	Deadline	Status
			NOT STARTED

Diverse conformer sampling through MD

Problem Statement

Scope

Milestones and deadlines

Reference materials