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611. VIBRATE: A Normal Mode Visualization Program
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612. CPKPDB: Space-Filling Image Generator for Brookhaven Protein Data Bank Files
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613. MLDC8: Automated Analysis of NMR Spectra
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614. SIBFA: Sum of Interactions Between Fragments Ab Initio Computed
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QCMP100. MLDC8: Automated Analysis of NMR Spectra
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QCMP101. Hamiltonian Paths in Polyhexes
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655. GRID: Point Multipoles Derived from Molecular Electrostatic Properties (Version 3.0)
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QCMP135. HOLMES: Target Factor Analysis Program
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656. spiroVib: Graphics-Based Normal Mode Analysis
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657. Quantum MagiC: A Quantum Monte Carlo Program for the Electronic Structure of Atoms and Molecules (Version 7.6)
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658. FITVIB: Refinement of Kinetic and Potential Energy Functions for Several Large Amplitude Vibrations Using Experimental Data
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QCMP136. EPR for Biological Samples (Version 1.0)
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QCMP137. MOPAC6 for IBM/PC
|
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590. DGEOM(95): Distance Geomerty Pgm
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QCMP102. The Hartree-Fock-Slater System of Programs for Qualitative Atomic Structure Calculations on IBM PC and Compatible Systems
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QCMP103. MOLVIB: Calculation of Harmonic Force Fields and Vibrational Modes of Molecules
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615. PSDD: Perceptron-Type Neural Network Simulator as expected with "PREFIX:".summary output file.
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616. ORTLOC: Orthogonalized Localized Molecular Orbitals
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601. POLYRATE: A Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics (version 6.5)
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606. AMSOL: An SCF Program Incorporating Free Energies in Aqueous Solution and Semiempirical Charge Models (Version 5.0)
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617. VOID: Volume Overlap, Isotopy and Docking
|
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659. PACK: Packing Polypeptide Chains by Energy Minimization
|
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660. PALKE: NMR Simulation Program Park
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QCMP104. Time-Dependent Master Equation Calculations
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661. GTA91: General Topological Analysis Program
|
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662. ANUCLYZE: Analyzing Hydrogen Binding
|
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QCMP138. HG-PUBL: Program for the Analysis of Mutational Spectra
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663. ARVOMOL: Surface Areas and Volumes of Molecules
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664. LMIN: A Program for Crystal Packing
|
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665. NIVELON: Calculation of Anharmonic Vibrational Energy Levels
|
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QCMP139. PROANAL: Multifunctional Program for the Analysis of Protein Sequences and the Study of the Structure- Activity Relationship in Protein Families (V. 2.0)
|
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QCMP140. HPLC for WINDOWS
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QCMP141. A PC-Based General Program for the Simulation and Analysis of Cyclic Voltammetric Experiments
|
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QCMP142. NIVELON: Calculation of Anharmonic Vibrational Energy Levels
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QCMP105. PEEKS: Isotope Abundance Program
|
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QCMP143. PSIPC92: Plot 3-Dimensional Wavefunctions of Semi-Empirical Calculations
|
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QCMP144. 3-SPIN: A Computer Program for the Exact Analysis of ABC 1H NMR Spectra
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QCMP145. QCFF/PI - CFFTH2 (DOS Version of QCPE 593)
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QCMP146. DNMR3-IT2: A Computer Program for the Calculation of Complex Exchange-Broadened NMR Spectra
|
|
QCMP147. TSTPST: Statistical Theory Packege for RRKMM/QET/TST PST Calculations
|
|
666. MORATE: A Program for Direct Dynamics Calculations of Chemical Reaction Rates by Semiempirical Molecular Orbital Theory (Version 6.5)
|
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QCMP149. DDRP-1: Program for Determining Dynamically Defined Reaction Path (DDRP) in 3-Atom Collinear Collision.
|
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QCMP150. QUADRUP: Program for Calculating Magic-Angle- Spinning Solid-State NMR Lineshapes for Spin-1/2 Nuclei Dipolar and Scalar Coupled to Quadupolar Nuclei.
|
|
QCMP151. RRKM: A General RRKM Program.
|
|
QCMP106. Atomic Partial Charges by Del Re's Method
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QCMP152. PSEUROT: Computer-Assisted Pseudorotational Analysis of Five-Membered Rings by Means of Vicinal Proton Spin-Spin Coupling Constant.
|
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QCMP153. LINEAR and NONLINEAR: A Set of Programs to Calculate the Classical Pressure Second Virial of Linear and Nonlinear Molecules.
|
|
QCMP155. SIM14/SIM14A: Simulation of Powder EPR Spectra.
|
|
QCMP156. PPP-MO Method for Color Prediction by.
|
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QCMP107. ESRSPEC2: Second-Order Electron Spin Resonance
|
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618. COMPARE-CONFORMER
|
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619. MOLDEN: A Portable Electron Density Program
|
|
620. SIMUL: A General Program for the Simulation of Chromatograms Using the Theoretical Plate Model
|
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621. ESTAR: Electrostatic Properties Research Package
|
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QCMP108. PCILO/2: Modified PCILO Method Including Transition Metals
|
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QCMP109. MOLDRAW: Program for Predicting the 13C-NMR Chemical Shifts in Acyclic Hydrocarbons
|
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QCMP110. RING: A Coordinate Transformation Program for Evaluating the Degree and Type of Puckering of a Ring Compound
|
|
QCMP111. NorMode 1.0:Visualization of Molecular Structures and Normal Modes
|
|
QCMP112. COSY: A System of Programs for the Analysis of Kinetic and Equilibrium Data
|
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622. SCRFPAC: A Self-Consistent Reaction Field Package
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623. MD Display: Program for Displaying Molecular Dynamics Results
|
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624. ELLIPSOID: Calculation of Ellipsoidal and Spherical Cavities of Molecules
|
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625. EHGO: Extended-Hückel-Based Geometry Optimizing Program
|
|
QCMP113. MOPAC: Version 6.0 for the IBM-PC
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QCMP114. EUTIT: Equivalence Volume or Ionization Constant of Any Monoprotic Acid
|
|
QCMP115. FLUORIM: A Program for Automated Data Collection and Treatment Using Commercial Spectrofluorimeters
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QCMP116. ICONC & INPUTC: EHT Calculations with Fragment MOs
|
|
626. INTERCHEM: A Comprehensive Molecular Modelling System
|
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627. mdXvu: X11-Based AMBER Molecular Dynamics Viewing/Analysis Program
|
|
628. REDONG and VISUVIB
|
|
629. KICO: Kinetic Constants Calculation Program
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QCMP117. RLINEAR/RMULT
|
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QCMP118. VIBMOL: Graphic Visualization of Molecular Vibrations in the Harmonic Approximation
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QCMP119. FALLOFF
|
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QCMP120. VIBRAM: Vibrational Animation of Molecules
|
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630. MOLFIT: Superposition of Two Molecules
|
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631. FCARTP: A Series of Programs Used to Generate a Predicted Set of Fundamental Vibrational Frequencies
|
|
632. Implementation and Use of the Method of Prudent Ascent in Conformational Analysis Using Molecular Mechanics
|
|
633. DNMR6: Calculation of NMR Spectra Subject to the Effects of Chemical Exchange
|
|
QCMP121. INTERVAR: Radical Recombination by Inversion of Interpolated Partition Function
|
|
QCMP122. CSPEC: Computer Program for Shift Prediction and Spectral Simulation
|
|
QCMP123. SPECTRA-PLOT: PC Plotting Software for the VAX DNMR6/LORSHP Dynamic NMR Simulation Package
|
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QCMP124. SIMVOL/PLTSIM Package
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|
QCMP125. DISMAP: A DOS Program to Graphically Display Distance Maps of Molecules
|
|
634. SEAL: An Alternate Method for the Alignment of Molecular Structures
|
|
635. SIMVOL: A Program to Calculate the Volumes, Areas, RMS Overlap, and Percent Similarity and Identicality of Two Molecules
|
|
636. NOEMOL: Nuclear Overhauser Effects in NMR Spectroscopy
|
|
QCMP126. VISION3: Surface and Contour Plot Generating Software for Double Dihedral Angle Driver Calculations of Molecular Mechanics (MM2/87)
|
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QCMP127. SILMUT: A Program for the Identification of Regions Suitable for Silent Mutagenesis to Introduce Restriction Enzyme Recognition Sequences
|
|
QCMP128. ASYM20: A Program for Force Constant and Normal Coordinate Analysis
|
|
QMAC017. MOLSVMAC: Program for the Calculation of Molecular Volume and Surface Area
|
|
QMAC018. VSSMAC: Molecular Electrostatic Potential Mapping Program
|
|
637. MAXWELL: Calculation of Electrostatic Interaction Energies
|
|
638. PEPA: Poly-Electron Population Analysis Program
|
|
639. ASYM40: A Program for Force Constant and Normal Coordinate Analysis
|
|
640. SIMLYS 2.0: Analysis of Simulation Results
|
|
QCMP129. CHEMICALC-2: Combined Handling of Estimation Methods Intended for Completely Automated Log p Calculations
|
|
QCMP130. MOPAC 7: Molecular Orbital Package Version 7
|
|
641. PPP-MO (Pariser-Parr-Pople) MO Calculations
|
|
642. RKR (Rydberg, Klein, Rees) Method Program
|
|
643. COLRATE: Calculation of Gas-Kinetic Collision Rate Coefficients
|
|
644. RRKM: A General RRKM Program
|
|
QCMP131. SCIBASE: A Scientific References Database System
|
|
QMAC019. CNDEX: Program for CNDO/INDO Reactivity Indices Calculations
|
|
QMAC020. FORTICONMAC: An Interactive Version of FORTICON 8
|
|
645. SYBST: Calculating STERIMOL Parameters from SYBYL MOL Files
|
|
646. POCKETT: Programs Used for Locating and Manipulating Pockets or Holes in Proteins
|
|
647. FGHEVEN: Solution of the One-Dimensional Schroedinger Equation
|
|
648. ROVI: RO-VIbrational Properties Calculation Program
|
|
QCMP132. ARVOMOL: Surface Areas and Volumes of Molecules
|
|
QMAC021. KINAGDC: Fitting to Kinetic Data by the AGDC Algorithm
|
|
649. ION: A Program to Evaluate Cross Sections for Ionization in Ion-Atom Collisions
|
|
650. SAMPLS: Sample Distance Partial Least Squares Program
|
|
651. MOS: Semiempirical MO Package for Spectroscopy
|
|
QCMP133. KINET 2.0: Stability Studies of Pharmaceutical Products
|
|
QCMP134. MIXTOP: Optimization of Response Surfaces by Mixture Designs
|
|
652. ABACUS: Interactive Program for Nonlinear Regression Analysis
|
|
653. DIFSA: A Program to Simulate a Set of Experimental Diffraction Efficiencies
|
|
654. NADIR92: A Device-Independent Graphics Platform
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