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5 results in Authors: Irfan Alibay

Theoretical and Computational Chemistry

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

433

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Biological and Medicinal Chemistry

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

Irfan Alibay, Richard Bryce

Version 1 posted 01 July 2019

444

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Theoretical and Computational Chemistry

Analysis of protein-glycan recognition using absolute binding free energies

Richard Bryce, Irfan Alibay, Philip Biggin, Sondos Musleh

Version 1 posted 24 June 2024

47

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Theoretical and Computational Chemistry

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

232

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Biological and Medicinal Chemistry

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

1,805

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