Alchemical absolute protein-ligand binding free energies for drug design von Khalak, Y, Tresadern, G, Aldeghi, M, Baumann, H. M, Mobley, D. L, de Groot, B. L, Gapsys, V

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Molecular determinants of positive allosteric modulation of the human metabotropic glutamate receptor 2 von Farinha, A, Lavreysen, H, Peeters, L, Russo, B, Masure, S, Trabanco, A A, Cid, J, Tresadern, G

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QM/MM Studies Show Substantial Tunneling for the Hydrogen-Transfer Reaction in Methylamine Dehydrogenase von Faulder, Paul F, Tresadern, Gary, Chohan, Kamaldeep K, Scrutton, Nigel S, Sutcliffe, Michael J, Hillier, Ian H, Burton, Neil A

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A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor von Tresadern, Gary, Bemporad, Daniele, Howe, Trevor

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Hydride shift in substituted phenyl glyoxals : Interpretation of experimental rate data using electronic structure and variational transition state theory calculations von TRESADERN, Gary, WILLIS, Julie, HILLIER, Ian H, ATT, C. Ian F

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Calculations of hydrogen tunnelling and enzyme catalysis: a comparison of liver alcohol dehydrogenase, methylamine dehydrogenase and soybean lipoxygenase von Tresadern, Gary, McNamara, Jonathan P, Mohr, Matthias, Wang, Hong, Burton, Neil A, Hillier, Ian H

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Exploration of the Mechanism of the Activation of ClONO2 by HCl in Small Water Clusters Using Electronic Structure Methods von McNamara, Jonathan P, Tresadern, Gary, Hillier, Ian H

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Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions von Tresadern, Gary, Nunez, Sara, Faulder, Paul F, Wang, Hong, Hillier, Ian H, Burton, Neil A

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Exploration of the mechanism of the activation of ClONO{sub 2} by HCl in small water clusters using electronic structure methods von McNamara, J.P., Tresadern, G., Hillier, I.H.

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Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange von Wan, S, Tresadern, G, Pérez‐Benito, L, Vlijmen, H, Coveney, PV

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Recent advances in quantum mechanical/molecular mechanical calculations of enzyme catalysis: hydrogen tunnelling in liver alcohol dehydrogenase and inhibition of elastase by α-keto... von Tresadern, Gary, Faulder, Paul F., Gleeson, M. Paul, Tai, Zubeir, MacKenzie, Grant, Burton, Neil A., Hillier, Ian H.

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The facile decomposition of chlorine nitrate in small water clusters von McNamara, Jonathan P, Tresadern, Gary, Hillier, Ian H

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Application of the ESMACS Binding Free Energy Protocol to a Multi‐Binding Site Lactate Dehydogenase A Ligand Dataset von Wright, DW, Husseini, F, Wan, S, Meyer, C, van Vlijmen, H, Tresadern, G, Coveney, PV

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Impact of allosteric modulation: exploring the binding kinetics of glutamate and other orthosteric ligands of the metabotropic glutamate receptor 2 von Doornbos, M.L.J., Vermond, S.C., Lavreysen, H., Tresadern, G., IJzerman, A.P., Heitman, L.H.

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Constitutive activity of the metabotropic glutamate receptor 2 explored with a whole-cell label-free biosensor von Doornbos, M.L.J., Linden, I. van der, Vereyken, L., Tresadern, G., IJzerman, A.P., Lavreysen, H., Heitman, L.H.

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Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4 von Wright, DW, Wan, S, Meyer, C, van Vlijmen, H, Tresadern, G, Coveney, PV

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Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling von Tresadern, G., Trabanco, A.A., Pérez-Benito, L., Overington, J.P., Vlijmen, H. van, Westen, G.J.P. van

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Covalent Allosteric Probe for the Metabotropic Glutamate Receptor 2: Design, Synthesis, and Pharmacological Characterization von Doornbos, M.L.J., Wang, X., Vermond, S.C., Peeters, L., Pérez-Benito, L., Trabanco, A.A., Lavreysen, H., Cid, J.M., Heitman, L.H., Tresadern, G., IJzerman, A.P.

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Discovery and Kinetic Profiling of 7‑Aryl-1,2,4-triazolo[4,3‑a]pyridines: Positive Allosteric Modulators of the Metabotropic Glutamate Receptor 2 von Doornbos, M.L.J., Cid, J.M., Haubrich, J., Nunes, A.G., Sande, J.W. van de, Vermond, S.C., Mulder, T., Trabanco, A.A., Ahnaou, A., Drinkenburg, W.H., Lavreysen, H., Heitman, L.H., IJzerman, A.P., Tresadern, G.

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Discovery and Kinetic Profiling of 7-Aryl-1,2,4-triazolo[4,3-a]pyridines: Positive Allosteric Modulators of the Metabotropic Glutamate Receptor 2 von Doornbos, M.L.J., Cid, J.M., Haubrich, J., Nunes, A.G., Sande, J.W. van de, Vermond, S.C., Mulder, T., Trabanco, A.A., Ahnaou, A., Drinkenburg, W.H., Lavreysen, H., Heitman, L.H., IJzerman, A.P., Tresadern, G.

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