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Biological and Medicinal Chemistry

Working Paper

Evaluating the use of absolute binding free energy in the fragment optimization process.

Irfan Alibay, Aniket Magarkar, Daniel Seeliger, Philip Biggin

Version 3 posted 02 February 2022

1,978

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Theoretical and Computational Chemistry

Working Paper

Kartograf: An Accurate Geometry-Based Atom Mapper for Hybrid Topology Relative Free Energy Calculations

Benjamin Ries, Irfan Alibay, David W H Swenson, Hannah M Baumann, Michael M Henry, James RB Eastwood, Richard J Gowers

Version 1 posted 31 October 2023

313

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Theoretical and Computational Chemistry

Working Paper

Challenges of Absolute Binding Free Energies for Membrane Exposed Binding Pockets

Charlie Cook, Irfan Alibay, Nithishwer Anand Mouroug, Ewa Chudyk, Ron Knegtel, Philip Biggin

Version 1 posted 13 August 2024

246

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Theoretical and Computational Chemistry

Working Paper

Analysis of protein-glycan recognition using absolute binding free energies

Richard Bryce, Irfan Alibay, Philip Biggin, Sondos Musleh

Version 1 posted 24 June 2024

157

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Physical Chemistry

Working Paper

Konnektor: A framework for using graph theory to plan networks for free energy calculations

Benjamin Ries, Richard J Gowers, James RB Eastwood, Irfan Alibay, Hannah M Baumann, David WH Swenson, Michael M Henry, David Mobley

Version 1 posted 12 September 2024

258

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Theoretical and Computational Chemistry

Working Paper

Identification of rare Lewis oligosaccharide conformers in aqueous solution using enhanced sampling molecular dynamics

Irfan Alibay, Kepa K. Burusco, Neil J. Bruce, Richard A. Bryce

Version 1 posted 05 October 2017

442

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Biological and Medicinal Chemistry

Working Paper

Ring Puckering Landscapes of Glycosaminoglycan-Related Monosaccharides from Molecular Dynamics Simulations

Irfan Alibay, Richard Bryce

Version 1 posted 01 July 2019

457

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Refine Search

7 results in Irfan Alibay in Authors: Irfan Alibay

Evaluating the use of absolute binding free energy in the fragment optimization process.

Kartograf: An Accurate Geometry-Based Atom Mapper for Hybrid Topology Relative Free Energy Calculations

Challenges of Absolute Binding Free Energies for Membrane Exposed Binding Pockets

Analysis of protein-glycan recognition using absolute binding free energies

Konnektor: A framework for using graph theory to plan networks for free energy calculations

Identification of rare Lewis oligosaccharide conformers in aqueous solution using enhanced sampling molecular dynamics

Ring Puckering Landscapes of Glycosaminoglycan-Related Monosaccharides from Molecular Dynamics Simulations

7 results in Authors: Irfan Alibay