Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane von Stroet, Martin, Caron, Bertrand, Visscher, Koen M, Geerke, Daan P, Malde, Alpeshkumar K, Mark, Alan E

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Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies von Koziara, Katarzyna B., Stroet, Martin, Malde, Alpeshkumar K., Mark, Alan E.

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An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0 von Malde, Alpeshkumar K, Zuo, Le, Breeze, Matthew, Stroet, Martin, Poger, David, Nair, Pramod C, Oostenbrink, Chris, Mark, Alan E

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SARM1 is a metabolic sensor activated by an increased NMN/NAD+ ratio to trigger axon degeneration von 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

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Crystal Structures of Protein-Bound Cyclic Peptides von Malde, Alpeshkumar K, Hill, Timothy A, Iyer, Abishek, Fairlie, David P

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Permeability of Dermatological Solutes through the Short Periodicity Phase of Human Stratum Corneum Lipid Bilayers von Zamani Zakaria, Afshin, Malde, Alpeshkumar K., Gould, Tim

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Understanding the Binding of Starch Fragments to Granule-Bound Starch Synthase von Zhang, Shaobo, Li, Cheng, Gilbert, Robert G, Malde, Alpeshkumar K

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Development of a model for granule-bound starch synthase I activity using free-energy calculations von Zhang, Shaobo, Fan, Xiaolei, Malde, Alpeshkumar K., Gilbert, Robert G.

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MyD88 TIR domain higher-order assembly interactions revealed by microcrystal electron diffraction and serial femtosecond crystallography von 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

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On the Validation of Protein Force Fields Based on Structural Criteria von Stroet, Martin, Setz, Martina, Lee, Thomas, Malde, Alpeshkumar K., van den Bergen, Glen, Sykacek, Peter, Oostenbrink, Chris, Mark, Alan E.

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Platinum complexes act as shielding agents against virus infection von Bailly, Benjamin, Gorle, Anil K, Dirr, Larissa, Malde, Alpeshkumar K, Farrell, Nicholas P, Berners-Price, Susan J, von Itzstein, Mark

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Probing Disaccharide Binding to Triplatin as Models for Tumor Cell Heparan Sulfate (GAG) Interactions von Gorle, Anil K., Malde, Alpeshkumar K., Chang, Chih-Wei, Rajaratnam, Premraj, von Itzstein, Mark, Berners-Price, Susan J., Farrell, Nicholas P.

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The characterization of modified starch branching enzymes: toward the control of starch chain-length distributions von Li, Cheng, Wu, Alex Chi, Go, Rob Marc, Malouf, Jacob, Turner, Mark S, Malde, Alpeshkumar K, Mark, Alan E, Gilbert, Robert G

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Learning epistatic interactions from sequence-activity data to predict enantioselectivity von Zaugg, Julian, Gumulya, Yosephine, Malde, Alpeshkumar K., Bodén, Mikael

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Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach von Stroet, Martin, Koziara, Katarzyna B, Malde, Alpeshkumar K, Mark, Alan E

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Elucidating the Spatial Arrangement of Emitter Molecules in Organic Light‐Emitting Diode Films von 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.

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Charge group partitioning in biomolecular simulation von Canzar, Stefan, El-Kebir, Mohammed, Pool, René, Elbassioni, Khaled, Mark, Alan E, Geerke, Daan P, Stougie, Leen, Klau, Gunnar W

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Bisubstrate Ether‐Linked Uridine‐Peptide Conjugates as O‐GlcNAc Transferase Inhibitors von Makwana, Vivek, Ryan, Philip, Malde, Alpeshkumar K., Anoopkumar‐Dukie, Shailendra, Rudrawar, Santosh

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Predicting the Prevalence of Alternative Warfarin Tautomers in Solution von Malde, Alpeshkumar K., Stroet, Martin, Caron, Bertrand, Visscher, Koen M., Mark, Alan E.

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Synthesis, anti-tuberculosis activity, and 3D-QSAR study of 4-(adamantan-1-yl)-2-substituted quinolines von Nayyar, Amit, Monga, Vikramdeep, Malde, Alpeshkumar, Coutinho, Evans, Jain, Rahul

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