Bibliography

Coutsias-2016
E. A. Coutsias, K. W. Lexa, M. J. Wester, S. N. Pollock, M. P. Jacobson,
Exhaustive Conformational Sampling of Complex Fused Ring Macrocycles Using Inverse Kinematics,
J. Chem. Theory Comput., Vol. 12, pp. 4674–4687, 2016
Crippen-1988
G. M. Crippen, T. F. Havel,
Distance Geometry and Molecular Conformation,
Chemometric Series, Vol. 15, Research Studies Press: Taunton, UK, 1988
Grant-2007
J.A. Grant, B.T. Pickup, M.J. Sykes, C.A. Kitchen and A. Nicholls,
A Simple Formula for Dielectric Polarization Energies: The Sheffield Solvation Model,
Chem. Phys. Letters, Vol. 441, pp. 163-166, 2007
Guba-2016
W. Guba, A. Meyder, M. Rarey and J. Hert,
Torsion Library Reloaded: A New Version of Expert-Derived SMARTS Rules for Assessing Conformations of Small Molecules,
Journal of Chemical Information and Modeling, Vol. 56, pp. 1-5, 2016
Halgren-1996-1
T.A. Halgren,
Merck Molecular Force Field: I. Basis, Form, Scope, Parameterization and Performance of MMFF94,
Journal of Computational Chemistry, Vol. 17, No. 5, pp. 490-519, 1996
Halgren-1996-2
T.A. Halgren,
Merck Molecular Force Field: II. MMFF94 van der Waals and Electrostatic Parameters for Intermolecular Interactions,
Journal of Computational Chemistry, Vol. 17, No. 5, pp. 520-552, 1996
Halgren-1996-3
T.A. Halgren,
Merck Molecular Force Field: III. Molecular Geometries and Vibrational Frequencies,
Journal of Computational Chemistry, Vol. 17, No. 5, pp. 553-586, 1996
Halgren-1996-4
T.A. Halgren,
Merck Molecular Force Field: IV. Conformational Energies and Geometries for MMFF94,
Journal of Computational Chemistry, Vol. 17, No. 5, pp. 587-615, 1996
Halgren-1996-5
T.A. Halgren,
Merck Molecular Force Field: V. Extension of MMFF94 using Experimental Data, Additional Computational Data and Empirical Rules,
Journal of Computational Chemistry, Vol. 17, No. 5, pp. 616-641, 1996
Hawkins-2010
P.C.D. Hawkins, A.G. Skillman, G.L. Warren, B.A. Ellingson and M.T. Stahl,
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database,
Journal of Chemical Information and Modeling, Vol. 50, No. 4, pp 572-584, 2010
Labute-2010
P. Labute,
LowModeMD - Implicit Low-Mode Velocity Filtering Applied to Conformational Search of Macrocycles and Protein Loops,
Journal of Chemical Information and Modeling, Vol. 50, pp 792–800, 2010
Spellmeyer-1997
David C. Spellmeyer, A.K. Wong, M.J. Bower and J.M. Blaney,
Conformational Analysis using Distance Geometry Methods,
Journal of Molecular Graphics and Modeling, Vol. 15, No. 1, pp. 18-36 1997
Stahl-2001
Matthew T. Stahl,
You want conformers? I’ll give you conformers!,
2nd Annual OpenEye Customers, Users, and Programmers Meeting, 2001
Stahl-2002
Matthew T. Stahl,
Omega, AESOP, and other cautionary tales of naming programs.,
3rd Annual OpenEye Customers, Users, and Programmers Meeting, 2002
Watts-2014
K.S. Watts, P. Dalal, A.J. Tebben, D.L. Cheney, and J.C. Shelley,
Macrocycle Conformational Sampling with MacroModel,
Journal of Chemical Information and Modeling, Vol. 54, pp 2680–2696, 2014