Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane
Stroet, Martin, Caron, Bertrand, Visscher, Koen M, Geerke, Daan P, Malde, Alpeshkumar K, Mark, Alan E
Published in Journal of chemical theory and computation (13.11.2018)
Published in Journal of chemical theory and computation (13.11.2018)
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Journal Article
Crystal Structures of Protein-Bound Cyclic Peptides
Malde, Alpeshkumar K, Hill, Timothy A, Iyer, Abishek, Fairlie, David P
Published in Chemical reviews (11.09.2019)
Published in Chemical reviews (11.09.2019)
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Journal Article
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0
Malde, Alpeshkumar K, Zuo, Le, Breeze, Matthew, Stroet, Martin, Poger, David, Nair, Pramod C, Oostenbrink, Chris, Mark, Alan E
Published in Journal of chemical theory and computation (13.12.2011)
Published in Journal of chemical theory and computation (13.12.2011)
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Journal Article
Understanding the Binding of Starch Fragments to Granule-Bound Starch Synthase
Zhang, Shaobo, Li, Cheng, Gilbert, Robert G, Malde, Alpeshkumar K
Published in Biomacromolecules (08.11.2021)
Published in Biomacromolecules (08.11.2021)
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Journal Article
SARM1 is a metabolic sensor activated by an increased NMN/NAD+ ratio to trigger axon degeneration
Figley, Matthew D., Gu, Weixi, Nanson, Jeffrey D., Shi, Yun, Sasaki, Yo, Cunnea, Katie, Malde, Alpeshkumar K., Jia, Xinying, Luo, Zhenyao, Saikot, Forhad K., Mosaiab, Tamim, Masic, Veronika, Holt, Stephanie, Hartley-Tassell, Lauren, McGuinness, Helen Y., Manik, Mohammad K., Bosanac, Todd, Landsberg, Michael J., Kerry, Philip S., Mobli, Mehdi, Hughes, Robert O., Milbrandt, Jeffrey, Kobe, Bostjan, DiAntonio, Aaron, Ve, Thomas
Published in Neuron (Cambridge, Mass.) (07.04.2021)
Published in Neuron (Cambridge, Mass.) (07.04.2021)
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Journal Article
On the Validation of Protein Force Fields Based on Structural Criteria
Stroet, Martin, Setz, Martina, Lee, Thomas, Malde, Alpeshkumar K., van den Bergen, Glen, Sykacek, Peter, Oostenbrink, Chris, Mark, Alan E.
Published in The journal of physical chemistry. B (16.05.2024)
Published in The journal of physical chemistry. B (16.05.2024)
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Journal Article
MyD88 TIR domain higher-order assembly interactions revealed by microcrystal electron diffraction and serial femtosecond crystallography
Clabbers, Max T B, Holmes, Susannah, Muusse, Timothy W, Vajjhala, Parimala R, Thygesen, Sara J, Malde, Alpeshkumar K, Hunter, Dominic J B, Croll, Tristan I, Flueckiger, Leonie, Nanson, Jeffrey D, Rahaman, Md Habibur, Aquila, Andrew, Hunter, Mark S, Liang, Mengning, Yoon, Chun Hong, Zhao, Jingjing, Zatsepin, Nadia A, Abbey, Brian, Sierecki, Emma, Gambin, Yann, Stacey, Katryn J, Darmanin, Connie, Kobe, Bostjan, Xu, Hongyi, Ve, Thomas
Published in Nature communications (10.05.2021)
Published in Nature communications (10.05.2021)
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Journal Article
Platinum complexes act as shielding agents against virus infection
Bailly, Benjamin, Gorle, Anil K, Dirr, Larissa, Malde, Alpeshkumar K, Farrell, Nicholas P, Berners-Price, Susan J, von Itzstein, Mark
Published in Chemical communications (Cambridge, England) (11.05.2021)
Published in Chemical communications (Cambridge, England) (11.05.2021)
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Journal Article
Probing Disaccharide Binding to Triplatin as Models for Tumor Cell Heparan Sulfate (GAG) Interactions
Gorle, Anil K., Malde, Alpeshkumar K., Chang, Chih-Wei, Rajaratnam, Premraj, von Itzstein, Mark, Berners-Price, Susan J., Farrell, Nicholas P.
Published in Inorganic chemistry (21.08.2023)
Published in Inorganic chemistry (21.08.2023)
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Journal Article
Charge group partitioning in biomolecular simulation
Canzar, Stefan, El-Kebir, Mohammed, Pool, René, Elbassioni, Khaled, Mark, Alan E, Geerke, Daan P, Stougie, Leen, Klau, Gunnar W
Published in Journal of computational biology (01.03.2013)
Published in Journal of computational biology (01.03.2013)
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Journal Article
The characterization of modified starch branching enzymes: toward the control of starch chain-length distributions
Li, Cheng, Wu, Alex Chi, Go, Rob Marc, Malouf, Jacob, Turner, Mark S, Malde, Alpeshkumar K, Mark, Alan E, Gilbert, Robert G
Published in PloS one (13.04.2015)
Published in PloS one (13.04.2015)
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Journal Article
Elucidating the Spatial Arrangement of Emitter Molecules in Organic Light‐Emitting Diode Films
Tonnelé, Claire, Stroet, Martin, Caron, Bertrand, Clulow, Andrew J., Nagiri, Ravi C. R., Malde, Alpeshkumar K., Burn, Paul L., Gentle, Ian R., Mark, Alan E., Powell, Benjamin J.
Published in Angewandte Chemie International Edition (10.07.2017)
Published in Angewandte Chemie International Edition (10.07.2017)
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Journal Article
Bisubstrate Ether‐Linked Uridine‐Peptide Conjugates as O‐GlcNAc Transferase Inhibitors
Makwana, Vivek, Ryan, Philip, Malde, Alpeshkumar K., Anoopkumar‐Dukie, Shailendra, Rudrawar, Santosh
Published in ChemMedChem (04.02.2021)
Published in ChemMedChem (04.02.2021)
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Journal Article
Predicting the Prevalence of Alternative Warfarin Tautomers in Solution
Malde, Alpeshkumar K., Stroet, Martin, Caron, Bertrand, Visscher, Koen M., Mark, Alan E.
Published in Journal of chemical theory and computation (14.08.2018)
Published in Journal of chemical theory and computation (14.08.2018)
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Journal Article