Molecular Dynamics Simulations on the Complexes of Glucoamylase II (471) from Aspergillus awamori var. X100 with 1-Deoxynojirimycin and Lentiginosine Francesca CardonaAndrea GotiStefano Mangani ORIGINAL PAPER Pages: 249 - 260
Three-dimensional Model Structure for the Extracellular Domains of Fibroblast Growth Factor Receptor - 1 (FGFR-1) Sérgio Oyama JuniorSumika KiyotaWladia Viviani ORIGINAL PAPER 30 June 1997 Pages: 233 - 239
Molecular Dynamics Simulations of Zinc Ions in Water Using CHARMM Stefan ObstHans Bradaczek ORIGINAL PAPER 30 June 1997 Pages: 224 - 232
A Molecular Model of CD86 and Analysis of Mutations which Disrupt Receptor Binding Jürgen Bajorath ORIGINAL PAPER Pages: 216 - 223
Are Amphipathic Asymmetric Peptides Ubiquitous Structures for Membrane Destabilisation? Mehdi RahmanLaurence LinsRobert Brasseur ORIGINAL PAPER Pages: 203 - 215
Critical Point Analysis of Calculated Electron Density Maps at Medium Resolution: Application to Shape Analysis of Zeolite-Like Systems Laurence LeherteDaniel P. Vercauteren ORIGINAL PAPER 03 April 1997 Pages: 156 - 171
Structure-Activity Relationship for Some 2′,3′-Dideoxynucleoside Anti-HIV Drugs Using Molecular Electrostatic Potential Mapping Santhosh ChidangilPhool C. Mishra ORIGINAL PAPER Pages: 172 - 181
Calculation of Frequency-Dependent Polarizabilities of Quasi-One-Dimensional Systems Feng Long GuPeter OttoJanos Ladik ORIGINAL PAPER Pages: 182 - 192
Evaluation of PM3(tm) as a Geometry Generator in Theoretical Studies of Transition-Metal-Based Catalysts for Polymerizing Olefins Knut J. BørveVidar R. JensenOle Swang ORIGINAL PAPER Pages: 193 - 202
Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neural Network Andreas BreindlBernd BeckRobert C. Glen ORIGINAL PAPER 14 March 1997 Pages: 142 - 155
Molecular Modeling of Immunoglobulin Superfamily Proteins: Predicting the Three Dimensional Structure of the Extracellular Domain of CTLA-4 (CD152) Jürgen BajorathPeter S. Linsley Original Article 21 February 1997 Pages: 117 - 123
Davydov Soliton Dynamics in Proteins: III. Applications and Calculation of Vibrational Spectra Wolfgang Förner Original Article 07 February 1997 Pages: 78 - 116
Structural Insights into the Catalytic Domains of Human Matrix Metalloprotease-2 and Human Matrix Metalloprotease-9: Implications for Substrate Specificities Irina MassovaRafael FridmanShahriar Mobashery ORIGINAL PAPER 20 January 1997 Pages: 17 - 30
Modeling of Selforganizing Systems Cordula RauwolfThomas Straßner ORIGINAL PAPER 08 January 1997 Pages: 1 - 16
Simulation of Tumor-Specific Delivery of Radioligand Comparison of One Step, Two Step, and Genetic Transduction Systems Tiepu LiuDonald J. BuchsbaumAlbert F. LoBuglio ORIGINAL PAPER 05 December 1996 Pages: 467 - 477
Novel Hoogsteen-like Bases for Recognition of the C-G Base Pair by DNA Triplex Formation Jeffrey H. RothmanW. Graham Richards ORIGINAL PAPER 27 November 1996 Pages: 456 - 466
Knowledge-based Homology Modeling and Experimental Determination of Amino Acid Side Chain Accessibility by the Laser Photo CIDNP (Chemically Induced Dynamic Nuclear Polarization) Approach in Solution: Lessons from the Small Sialidase of Clostridium perfringens Hans-Christian SiebertEmadeddin TajkhorshidJohannes F. G. Vliegenthart ORIGINAL PAPER 22 November 1996 Pages: 446 - 455
A Molecular Dynamics Study of the Repressor/Operator(OR1,OR3) Complexes from Bacteriophage 434 Laurent DavidMartin J. Field ORIGINAL PAPER 11 November 1996 Pages: 427 - 445
Computational Analysis of Cysteine Substitutions Modelled on the α- and β-domains of Cd5,Zn2-Metallothionein 2 Núria RomeroMercè CapdevilaBaldomero Oliva ORIGINAL PAPER 05 November 1996 Pages: 417 - 426
Molecular Modeling of Host-Guest Inclusion Compounds: Calculations and Practical Application to Chemical Sensors Franz L. DickertHubert ReifHelen Stathopulos ORIGINAL PAPER 31 October 1996 Pages: 410 - 416
The Source for the Difference Between Sulfhydryl and Hydroxyl Anions in Their Nucleophilic Addition Reaction to a Carbonyl Group: A DFT Approach. Michael ShokhenDorit Arad ORIGINAL PAPER 11 October 1996 Pages: 399 - 409
Anionic Tetrahedral Complexes as Serine Protease Inhibitors Michael ShokhenDorit Arad ORIGINAL PAPER 11 October 1996 Pages: 390 - 398
Molecular Modeling Studies on Novel Open-chain and Cyclic Thia Compounds and their Ag(I) and Hg(II) Complexes Torsten KruegerKarsten GloeEdwin Weber Proceedings 27 September 1996 Pages: 386 - 389
Exploring the Conformational Behavior of Rigid Porphyrin-Quinone Systems by High-Temperature MD Simulations and Temperature-Dependent 1H-NMR Experiments Martin FrankKatrin PerausHeinz A. Staab Proceedings 27 September 1996 Pages: 383 - 385
Quadrupole Relaxation of the 7Li+ Ion in Dilute Aqueous Solution Determined by Experimental and Theoretical Methods Ralf BaumertRalf LudwigAlfons Geiger Proceedings 27 September 1996 Pages: 379 - 382
The PIMM Force Field - Recent Developments Martin KroekerHans Jörg Lindner Proceedings 27 September 1996 Pages: 376 - 378
Ab initio Calculation of the Conformations and Vibrational Spectra of 2-Phenylbutane Christian BorsdorfThomas Dorfmüller Proceedings 27 September 1996 Pages: 373 - 375
VRML in Cancer Research Local Molecular Properties of the p53 Tumor Suppressor Protein-DNA Interface Gerd MoeckelMatthias KeilJürgen Brickmann Proceedings 27 September 1996 Pages: 370 - 372
Computer-Aided Receptor Modelling of Human Opioid Receptors: (Mu, Kappa & Delta) Bahram Habibi-NezhadMahindokht HanifianMassoud Mahmoudian Proceedings 27 September 1996 Pages: 362 - 369
Investigation of the Uncatalyzed Hydration of CO2 and First Approximations to the Active Site of Carbonic Anhydrase - A Combined Ab initio and DFT Study - Michael HartmannTimothy ClarkRudi van Eldik Proceedings 27 September 1996 Pages: 358 - 361
Theoretical Study of the Water Exchange Reaction on Divalent Zinc Ion using Density Functional Theory Michael HartmannTimothy ClarkRudi van Eldik Proceedings 27 September 1996 Pages: 354 - 357
Role of Aromatic Amino Acids in Carbohydrate Binding. Laser Photo CIDNP(Chemically Induced Dynamic Nuclear Polarisation) and Molecular Modeling Study of Hevein-domain Containing Lectins Hans-Christian SiebertClaus-Wilhelm von der LiethHans-Joachim Gabius Proceedings 27 September 1996 Pages: 351 - 353
Reparametrisation of Force Constants in MOPAC 6.0/7.0 for Better Description of the Activation Barrier of Peptide Bond Rotations Olaf LudwigHeiko SchinkeWolfgang Brandt Proceedings 27 September 1996 Pages: 341 - 350
Molecular Dynamics Simulation of a Micellar System Tim BastReinhard Hentschke Proceedings 27 September 1996 Pages: 330 - 340
Interaction Energies and Dynamics of Alkali and Alkaline-Earth Cations in Quadruplex-DNA-Structures Jutta TöhlWolfgang Eimer Proceedings 27 September 1996 Pages: 327 - 329
Gibbs-Ensemble Molecular Dynamics: A New Method for Simulations Involving Particle Exchange Reinhard HentschkeTim BastMichael Kotelyanskii Proceedings 27 September 1996 Pages: 319 - 326
Molecular Dynamics Simulations on the Coenzyme Thiamin Diphosphate in Apoenzyme Environment Anne von FircksStefan NaumannStephan König Proceedings 27 September 1996 Pages: 312 - 318
Peptides and Peptoids - A Systematic Structure Comparison Kerstin MöhleHans-Jörg Hofmann Proceedings 27 September 1996 Pages: 307 - 311
The Genetic Algorithm Applied as a Modelling Tool to Predict the Fold of Small Proteins with Different Topologies Thomas Dandekar Proceedings 27 September 1996 Pages: 304 - 306
The Photodissociation/Recombination Dynamics of I2 in an Ar Matrix: Wave Packet Propagation in a Mixed Quantum-Classical Picture Udo SchmittJürgen Brickmann Proceedings 27 September 1996 Pages: 300 - 303
Elastic Properties of Polymer Networks Ralf EveraersKurt Kremer Proceedings 27 September 1996 Pages: 293 - 299
MD — Simulation of Diffusion of Methane in Zeolites of Type LTA Siegfried FritzscheMartin GaubGerd Hofmann Proceedings 27 September 1996 Pages: 286 - 292
NpH-MD-Simulations of the Elastic Moduli of Cellulose II at Room Temperatue Johannes GansterJohn Blackwell Proceedings 27 September 1996 Pages: 278 - 285
Sedimentation of Clusters of Spheres Gerald Reinhard KnellerKonrad Hinsen ORIGINAL PAPER 04 September 1996 Pages: 239 - 250
Sedimentation of Clusters of Spheres Konrad HinsenGerald Reinhard Kneller ORIGINAL PAPER 04 September 1996 Pages: 227 - 238
Ab Initio and Molecular Mechanics Calculations of Various Substituted Ureas - Rotational Barriers and a New Parametrization for Ureas Thomas Strassner ORIGINAL PAPER 03 September 1996 Pages: 217 - 226
Characterization of a Novel Reverse-orientation Model for a Peptide/MHC Complex Putatively Associated with Type I Diabetes Mellitus Carol DeWeeseWilliam W. KwokTerry P. Lybrand ORIGINAL PAPER 02 September 1996 Pages: 205 - 216
Proceedings of 10th Molecular Modelling Workshop Darmstadt, Germany, May 14 - 15, 1996 Preface and Abstracts Timothy Clark Preface and Abstracts Pages: 251 - 277
PM3 and AM1 Study on β-N-acetyl-muramic Acid and 3 Murein Related Derivatives Peter KellerHans Bradaczek ORIGINAL PAPER 30 August 1996 Pages: 190 - 204