Cation-π interactions in structural biology

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

1970 • 20,717 citations

MOLSCRIPT: a program to produce both detailed and schematic plots of protein structures

1991 • 14,222 citations

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

1996 • 13,523 citations

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

1988 • 4,676 citations

[26] Raster3D: Photorealistic molecular graphics

1997 • 3,784 citations

The Cation−π Interaction

1997 • 3,326 citations

Atomic Structure of Acetylcholinesterase from Torpedo californica : A Prototypic Acetylcholine-Binding Protein

1991 • 2,613 citations

Cation-π Interactions in Chemistry and Biology: A New View of Benzene, Phe, Tyr, and Trp

1996 • 2,561 citations

Selection of representative protein data sets

1992 • 823 citations

Enlarged representative set of protein structures

1994 • 794 citations

Amino‐aromatic interactions in proteins

1986 • 752 citations

Protein Data Bank

1984 • 731 citations

Aromatic rings act as hydrogen bond acceptors

1988 • 685 citations

A Mechanism for Ion Selectivity in Potassium Channels: Computational Studies of Cation-π Interactions

1993 • 623 citations

Cation-pi interactions in aromatics of biological and medicinal interest: electrostatic potential surfaces as a useful qualitative guide.

1996 • 576 citations

From ab initio quantum mechanics to molecular neurobiology: A cation–π binding site in the nicotinic receptor

1998 • 544 citations

Cation−π Interactions in Simple Aromatics: Electrostatics Provide a Predictive Tool

1996 • 486 citations

Cation-.pi. Interactions: Nonadditive Effects Are Critical in Their Accurate Representation

1995 • 300 citations

Amino/Aromatic Interactions in Proteins: Is the Evidence Stacked Against Hydrogen Bonding?

1994 • 294 citations

Hemoglobin as a receptor of drugs and peptides: x-ray studies of the stereochemistry of binding

1986 • 290 citations

Planar Stacking Interactions of Arginine and Aromatic Side-Chains in Proteins

1994 • 283 citations

On Binding Forces between Aromatic Ring and Quaternary Ammonium Compound

1994 • 263 citations

Hydrogen bonding in the benzene–ammonia dimer

1993 • 255 citations

Unconventional ionic hydrogen bonds. 2. NH+.cntdot..cntdot..cntdot..pi.. Complexes of onium ions with olefins and benzene derivatives

1985 • 246 citations

Cation-π bonding and amino-aromatic interactions in the biomolecular recognition of substituted ammonium ligands

1996 • 228 citations

SIRIUS

1990 • 193 citations

Calculation of the intensities of the vibrational components of the ammonia ultra-violet absorption bands

1970 • 182 citations

Do denaturants interact with aromatic hydrocarbons in water?

1993 • 157 citations

The role of aromatic rings as hydrogen-bond acceptors in molecular recognition

1993 • 154 citations

Databases for Protein–Ligand Complexes

1998 • 110 citations

Cation‐π (Na⁺‐Trp) interactions in the crystal structure of tetragonal lysozyme

1998 • 82 citations

Non-randomness in side-chain packing: the distribution of interplanar angles

1997 • 41 citations

Atomic environments of arginine side chains in proteins

1993 • 37 citations

Development of modified force field for cation-amino acid interactions:Ab initio-derived empirical correction terms with comments on cation-? interactions

1998 • 37 citations

Interaction of the Tetramethylammonium Ion with the Cycles of Aromatic Amino Acids beyond the SCF Ab Initio Level

1998 • 35 citations

A comparison of three theoretical approaches to the study of side-chain interactions in proteins

1993 • 27 citations