An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands (2017) Saleh N, Ibrahim P, Saladino G, Gervasio FL, Clark T Journal article Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution (2017) Haensele E, Mele N, Miljak M, Read CM, Whitley DC, Banting L, Delepee C, et al. Journal article Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine-Vasopressin (2016) Hänsele E, Saleh N, Read CM, Banting L, Whitley DC, Clark T Journal article Economical and Accurate Protocol for Calculating Hydrogen-Bond-Acceptor Strengths (2013) El Kerdawy A, Tautermann CS, Clark T, Fox T Journal article Quantum Mechanics-Based Properties for 3D-QSAR (2013) El Kerdawy A, Güssregen S, Matter H, Hennemann M, Clark T Journal article 3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions (2012) Güssregen S, Matter H, Hessler G, Müller M, Schmidt F, Clark T Journal article Predicting the Sites and Energies of Noncovalent Intermolecular Interactions Using Local Properties (2012) El Kerdawy A, Wick C, Hennemann M, Clark T Journal article Conformation-Dependent QSPR Models: logP(OW) (2011) Mühlbacher M, El Kerdawy A, Kramer C, Hudson B, Clark T Journal article Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier (2010) Kramer C, Beck B, Clark T Journal article A Surface-Integral Model for Log P-OW (2010) Kramer C, Beck B, Clark T Journal article