B. G. Rao, E. E. Kim, M. A. Murcko: Calculation of solvation and binding free energy differences between VX-478 and its analogs by free energy perturbation and AMSOL methods.
23-30
H. Dronia, U. Gruß, G. Hägele, T. Friedrich, H. Weiss: Structure-activity analysis of fluorinated 1-N-arylamino-1-arylmethane-phosphonic acid esters as inhibitors of the NADH: ubiquinone oxidoreductase (complex I).
100-106
J. Frau, S. L. Price: On the electrostatic and steric similarity of lactam compounds and the natural substrate for bacterial cell-wall biosynthesis.
107-122
Daniel A. Gschwend, Irwin D. Kuntz: Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal.
123-132
Qishi Du, Gustavo A. Arteca: Modeling lipophilicity from the distribution of electrostatic potential on a molecular surface.
133-144
Ulf Ryde: The coordination of the catalytic zinc ion in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations.
153-164
Tudor I. Oprea, Angel E. García: Three-dimensional quantitative structure-activity relationships of steroid aromatase inhibitors.
186-200
Wolfgang Brandt, Matthias Stoldt, Heiko Schinke: The µ- and delta-opioid pharmacophore conformations of cyclic beta-casomorphin analogues indicate docking of the Phe3 residue to different domains of the opioid receptors.
201-212
Neil R. Taylor, Mark von Itzstein: A structural and energetics analysis of the binding of a series of N-acetylneuraminic-acid-based inhibitors to influenza virus sialidase.
233-246
Frank H. Allen, Stephanie E. Harris, Robin Taylor: Comparison of conformer distributions in the crystalline state with conformational energies calculated by ab initio techniques.
247-254
Hans-Joachim Böhm: Towards the automatic design of synthetically accessible protein ligands: Peptides, amides and peptidomimetics.
265-272
Mike Carson: Wavelets and molecular structure.
273-283
V. Hariprasad, Vithal M. Kulkarni: A proposed common spatial pharmacophore and the corresponding active conformations of some peptide leukotriene receptor antagonists.
284-292
Ricardo L. Mancera: Towards an understanding of the molecular basis of hydrophobicity.
321-326
Peng Gao: Comparison of cyclic delta-opioid peptides with non-peptide delta-agonist spiroindanyloxymorphone (SIOM) using the message-address concept: A molecular modeling study.
327-336
J. G. Vinter: Extend electron distributions applied to the molecular mechanics of some intermolecular interactions. II. Organic complexes.
417-426
Ajay N. Jain: Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities.
427-440
Yitbarek H. Mariam, Alesia Sawyer: A computational study on the relative reactivity of reductively activated 1, 4-benzoquinone and its isoelectronic analogs.
441-460
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