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The Journal of Physical Chemistry B, ISSN 1520-6106, 07/2018, Volume 122, Issue 27, pp. 6880 - 6887
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 12/2000, Volume 113, Issue 21, pp. 9443 - 9455
A novel multipole approximation for the linear scaling local second-order Moller-Plesset perturbation theory (MP2) method is presented, which is based on a... 
DENSITY FUNCTIONALS | CONFORMATIONAL ENERGIES | WAVE-FUNCTION | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ELIMINATION | FAST MULTIPOLE METHOD | BASIS-SETS | HARTREE-FOCK | ELECTRON CORRELATION | MOLECULES
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 06/2012, Volume 91, pp. 395 - 401
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 08/2000, Volume 21, Issue 11, pp. 999 - 1009
Dead‐end elimination (DEE) is a powerful theorem for selecting optimal protein side‐chain orientations from a large set of discrete conformations. The present... 
dead‐end elimination | side‐chain placement | conformational splitting | global minimum energy conformation | protein design | Dead-end elimination | Global minimum energy conformation | Conformational splitting | Protein design | Side-chain placement
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 09/2013, Volume 117, Issue 35, pp. 17927 - 17939
Journal Article
JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 08/2000, Volume 21, Issue 11, pp. 999 - 1009
Dead-end elimination (DEE) is a powerful theorem for selecting optimal protein side-chain orientations from a large set of discrete conformations. The present... 
side-chain placement | DESIGN | global minimum energy conformation | THEOREM | PROTEIN SIDE-CHAINS | dead-end elimination | conformational splitting | protein design | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal Article
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 01/2019, Volume 58, Issue 3, pp. 859 - 865
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 1, pp. 204 - 209
Upon supersonic expansion, formic acid and cyclobutanone (CBU) form a molecular cluster in which the two constituent molecules, linked by OH center dot center... 
CONFORMATIONAL EQUILIBRIA | FLUOROACETIC ACID | TRIFLUOROACETIC-ACID | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ROTATIONAL SPECTRUM | ACRYLIC-ACID | HIGH-RESOLUTION MICROWAVE | DIFLUOROACETIC ACID | ACETIC-ACID | CARBOXYLIC-ACIDS | Splitting | Hydrogen bonds | Molecular clusters | Hydrogen | Formic acid | Tunneling | Microwave spectra | Butterflies
Journal Article
Tetrahedron, ISSN 0040-4020, 06/2012, Volume 68, Issue 23, pp. 4429 - 4433
In this work, we introduce a 2D-NMR method to discriminate between the fully-extended and the 3 -helical conformations for the C -diethylglycine homo-peptides... 
Conformation analysis | IR absorption | NMR | Diethylglycine | Peptides | ALPHA-DIALKYLATED GLYCINES | HOMOOLIGOPEPTIDES | STRUCTURAL VERSATILITY | OLIGOPEPTIDES | RESOLUTION | CHEMISTRY, ORGANIC | SPECTROSCOPY | AMINO-ACIDS | MAGNETIC-RESONANCE | CONFORMATIONAL-ANALYSIS | Solvents | Splitting | Phase shift | Tetrahedrons | Spectra | Trends
Journal Article
Magnetic Resonance in Chemistry, ISSN 0749-1581, 05/2016, Volume 54, Issue 5, pp. 351 - 357
Journal Article