| Ring puckering landscapes of glycosaminoglycan-related monosaccharides from molecular dynamics simulations I Alibay, RA Bryce Journal of chemical information and modeling 59 (11), 4729-4741, 2019 | 39 | 2019 |
| Identification of rare Lewis oligosaccharide conformers in aqueous solution using enhanced sampling molecular dynamics I Alibay, KK Burusco, NJ Bruce, RA Bryce The Journal of Physical Chemistry B 122 (9), 2462-2474, 2018 | 34 | 2018 |
| Evaluating the use of absolute binding free energy in the fragment optimisation process I Alibay, A Magarkar, D Seeliger, PC Biggin Communications Chemistry 5 (1), 105, 2022 | 19 | 2022 |
| ‘Dual’peptidyl-oligonucleotide conjugates: Role of conformational flexibility in catalytic cleavage of RNA Y Staroseletz, A Williams, KK Burusco, I Alibay, VV Vlassov, MA Zenkova, ... Biomaterials 112, 44-61, 2017 | 18 | 2017 |
| Free Energy Calculations using a Swarm‐Enhanced Sampling Molecular Dynamics Approach KK Burusco, NJ Bruce, I Alibay, RA Bryce ChemPhysChem 16 (15), 3233-3241, 2015 | 13 | 2015 |
| Atomistic mechanisms of human TRPA1 activation by electrophile irritants through molecular dynamics simulation and mutual information analysis M Habgood, D Seiferth, AM Zaki, I Alibay, PC Biggin Scientific Reports 12 (1), 4929, 2022 | 11 | 2022 |
| MDAnalysis 2.0 and beyond: fast and interoperable, community driven simulation analysis FB Naughton, I Alibay, J Barnoud, E Barreto-Ojeda, O Beckstein, ... Biophysical Journal 121 (3), 272a-273a, 2022 | 10 | 2022 |
| Proton Control of Transitions in an Amino Acid Transporter Z Wu, I Alibay, S Newstead, PC Biggin Biophysical journal 117 (7), 1342-1351, 2019 | 10 | 2019 |
| Energetic Fingerprinting of Ligand Binding to Paralogous Proteins: The Case of the Apoptotic Pathway SM Ivanov, RG Huber, I Alibay, J Warwicker, PJ Bond Journal of chemical information and modeling 59 (1), 245-261, 2018 | 5 | 2018 |
| The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif P Lukacik, CD Owen, G Harris, JR Bolla, S Picaud, I Alibay, JE Nettleship, ... PloS one 16 (10), e0256070, 2021 | 4 | 2021 |
| Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations B Ries, I Alibay, DWH Swenson, HM Baumann, MM Henry, JRB Eastwood, ... Journal of Chemical Theory and Computation, 2024 | | 2024 |
| Kartograf: An Accurate Geometry-Based Atom Mapper for Hybrid Topology Relative Free Energy Calculations B Ries, I Alibay, DWH Swenson, HM Baumann, MM Henry, JRB Eastwood, ... | | 2023 |
| Building a community-driven ecosystem for fast, reproducible, and reusable molecular simulation analysis using mdanalysis I Alibay, J Barnoud, O Beckstein, RJ Gowers, PR Loche, ... Biophysical journal 122 (3), 420a, 2023 | | 2023 |
| Accelerating activity coefficient calculations using multicore platforms, and profiling the energy use resulting from such calculations. D Topping, I Alibay, M Bane EGU General Assembly Conference Abstracts 19, 12246, 2017 | | 2017 |
| Development and application of an enhanced sampling molecular dynamics method to the conformational exploration of biologically relevant molecules I Alibay PQDT-Global, 2017 | | 2017 |
| Identification of rare oligosaccharide conformers using swarm-enhanced sampling molecular dynamics (sesMD) I Alibay, K Burusco, N Bruce, R Bryce ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016 | | 2016 |
| Can we better use existing and emerging computing hardware to embed activity coefficient predictions in complex atmospheric aerosol models? D Topping, I Alibay, S Ruske, V Hindriksen, M Noisternig EGU General Assembly Conference Abstracts 18, 2016 | | 2016 |
| MDAKits: Supporting and promoting the development of community packages leveraging the MDAnalysis library [v0. 1.0] I Alibay, J Barnoud, O Beckstein, RJ Gowers, F Naughton, L Wang | | |
