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Masthead

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Masthead

  • Page: fmi
  • First Published: 05 March 1981

Introduction

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Introduction

  • Page: vii
  • First Published: 05 March 1981

Articles

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Development of a flexible intra- and intermolecular empirical potential function for large molecular systems

Tetsuro Oie,  Gerald M. Maggiora,  Ralph E. Christoffersen,  David J. Duchamp, 
  • Pages: 1-47
  • First Published: 05 March 1981
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Evaluation of small Gaussian basis sets for ab-initio calculations on biologically active molecules

P. Graf,  E. L. Mehler, 
  • Pages: 49-61
  • First Published: 05 March 1981
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Direct determination of improved contraction coefficients by a least-squares approach

P. Graf,  E. L. Mehler, 
  • Pages: 63-71
  • First Published: 05 March 1981
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Self-consistent field calculations on 2-aminomethyl-3-carboxymethyl pyrrole, a substrate analog of PBG deaminase evidence of intramolecular hydrogen bonding

A. M. Sapse,  C. S. Russell,  G. Snyder, 
  • Pages: 73-80
  • First Published: 05 March 1981
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Ab-initio calculations of charge transfer interactions involving ascorbic acid and its metabolites

Patricia R. Laurence,  Colin Thomson, 
  • Pages: 81-93
  • First Published: 05 March 1981
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Quantum chemical studies of aflatoxins: Metabolism and carcinogenic activity

Gilda H. Loew,  Michael T. Poulsen, 
  • Pages: 95-107
  • First Published: 05 March 1981
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A theoretical study of the selective alkali and alkaline-earth cation binding properties of valinomycin

N. Gresh,  C. Etchebest,  O. de la Luz Rojas,  A. Pullman, 
  • Pages: 109-116
  • First Published: 05 March 1981
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Ab-initio molecular orbital study of the cis/trans conformations of the peptide bond

R. Ramani,  Russell J. Boyd, 
  • Pages: 117-127
  • First Published: 05 March 1981
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Molecular orbital studies on nucleoside antibiotics V. Conformation of pyrazofurins

C. L. Chatterjee,  Anil Saran, 
  • Pages: 129-138
  • First Published: 05 March 1981
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Implications of aminoacyladenylate conformations in the prebiotic polypeptide synthesis

H. Broch,  D. Cabrol,  D. Vasilescu, 
  • Pages: 139-148
  • First Published: 05 March 1981
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Molecular calculations with the nonempirical ab-initioMODPOT/VRDDO/MERGE procedures. XIV. 2,6-dimethyl-N-nitroso morpholine and its α-OH isomers: Conformations and electrostatic molecular potential contour maps

A. H. Lowrey,  P. C. Hariharan,  Joyce J. Kaufman, 
  • Pages: 149-160
  • First Published: 05 March 1981
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The electrostatic potential of a model phospholipid monolayer

Krystyna Zakrzewska,  Richard Lavery,  Bernard Pullman, 
  • Pages: 161-170
  • First Published: 05 March 1981
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The electrostatic molecular potential of tRNAPhe. V. The influence of counterion binding on the potential and the steric accessibility

Richard Lavery,  Sylvie Corbin,  Alberte Pullman, 
  • Pages: 171-183
  • First Published: 05 March 1981
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Manifold theory of multidimensional potential surfaces

Paul G. Mezey, 
  • Pages: 185-196
  • First Published: 05 March 1981
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Calculation of energies of protonation and tautomerization of methyl histamines and their relationship with pKa values and biological activities

Fu Xiao-Yuan,  Su Shu-Jun, 
  • Pages: 197-200
  • First Published: 05 March 1981
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Effects of N-protonation on the electronic structure of morphine and naloxone

B. Vernon Cheney,  Dominic A. Zichi, 
  • Pages: 201-219
  • First Published: 05 March 1981
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Proton transfers in hydrogen-bonded systems V. Analysis of electronic redistributions in (N2H7)+†

Steve Scheiner, 
  • Pages: 221-229
  • First Published: 05 March 1981
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Hydrogen-bonding geometry and patterns in carbohydrates and amino acids

G. A. Jeffrey,  H. Maluszynska, 
  • Pages: 231-239
  • First Published: 05 March 1981
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Proton NMR studies of the histidine residues and of bound ATP on rabbit muscle pyruvate kinase

Shunsuke Meshitsuka,  Gary M. Smith,  Albert S. Mildvan, 
  • Pages: 241-245
  • First Published: 05 March 1981
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NMR probes of the spatial arrangement of substrates at the active site of creatine kinase

Raj K. Gupta,  Jeffrey L. Benovic, 
  • Pages: 247-256
  • First Published: 05 March 1981
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1H nuclear relaxation study of the aniline-binding site in human hemoglobin

Robert P. Sheridan,  Raj K. Gupta, 
  • Pages: 257-264
  • First Published: 05 March 1981
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An electron spin resonance investigation of amine models for the protein–methylglyoxal interaction

Peter R. C. Gascoyne, 
  • Pages: 265-270
  • First Published: 05 March 1981
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Damping of DNA vibration modes by viscous solvents

L. L. van Zandt, 
  • Pages: 271-276
  • First Published: 05 March 1981
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Structure of DNA oligonucleotides

Belinda J. Wagner,  Chanchal K. Mitra,  Ramaswamy H. Sarma, 
  • Pages: 277-285
  • First Published: 05 March 1981
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Structural motifs of the nucleotidyl unit and the handedness of polynucleotide helices†

M. Sundaralingam,  E. Westhof, 
  • Pages: 287-306
  • First Published: 05 March 1981
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Electrical properties of proteins as a function of hydration and NaCl content

Stephen Bone,  Joyce Eden,  Ronald Pethig, 
  • Pages: 307-316
  • First Published: 05 March 1981
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Muscle contraction and enzymatic action: Challenges to quantum chemistry

H. Stanley Bennett, 
  • Pages: 317-329
  • First Published: 05 March 1981
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Spectroscopic studies of neocarzinostatin and its chromophore: UV inactivation and mercaptan activation

Robert P. Sheridan,  Raj K. Gupta, 
  • Pages: 331-346
  • First Published: 05 March 1981
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Hunting of strange electronic states and structures in solids and biopolymers

G. Biczó,  I. Lukovits, 
  • Pages: 347-357
  • First Published: 05 March 1981
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Effect of water on the tautomeric equilibrium of 2-oxopyridine. A Monte Carlo simulation study†

Victor I. Danilov,  Józef S. Kwiatkowski,  Bogdan Lesyng,  Valery I. Poltev, 
  • Pages: 359-364
  • First Published: 05 March 1981
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The insulin transduction system: A biophysical model for mitogenesis

Richard D. Moore, 
  • Pages: 365-371
  • First Published: 05 March 1981
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Molecular determinants for binding of methylenedioxytryptamines at 5-HT/LSD receptors

Patricia H. Reggio,  Harel Weinstein,  Roman Osman,  Sid Topiol, 
  • Pages: 373-384
  • First Published: 05 March 1981
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Conduction processes of the gramicidin channel

D. W. Urry,  C. M. Venkatachalam,  K. U. Prasad,  R. J. Bradley,  G. Parenti-Castelli,  G. Lenaz, 
  • Pages: 385-399
  • First Published: 05 March 1981
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Relationships between carcinogenicity, mutagenicity, and theoretical reactivity indices for polycyclic aromatic hydrocarbons

Paul G. Seybold,  Richard Vestewig,  John D. Scribner, 
  • Pages: 401-408
  • First Published: 05 March 1981
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A comparative analysis of the stability of the chymotrypsin charge triad

Masayuki Shibata,  Thomas Kieber-Emmons,  Shibani Dutta,  Robert Rein, 
  • Pages: 409-417
  • First Published: 05 March 1981
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Strategy for computer-generated theoretical and quantum chemical prediction of toxicity and toxicology (and pharmacology in general)

Joyce J. Kaufman, 
  • Pages: 419-439
  • First Published: 05 March 1981
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Origins of the protein synthesis cycle

Sidney W. Fox, 
  • Pages: 441-454
  • First Published: 05 March 1981
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Geometry and evolution

G. L. Findley,  S. P. McGlynn, 
  • Pages: 455-461
  • First Published: 05 March 1981
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Graph theoretical characterization of the dendritic fields

M. Randic, 
  • Pages: 463-479
  • First Published: 05 March 1981

Abstracts

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Abstracts

  • Pages: 481-482
  • First Published: 05 March 1981