HyperChem 化學分子軟體-資安軟體/研究分析軟體/心理學軟體/新永資訊有限公司

HyperChem 化學分子軟體

HyperChem 化學分子軟體

  • HyperChem 化學分子軟體
  • 編號
  • 類別
    計算化學軟體
  • 介紹
    HyperChem是複雜分子模型的建立環境軟體,它以品質、彈性和容易使用著稱。 HyperChem以3D的圖形和動畫來顯示量子化學的計算、分子力學和力學等。
  • 價格

HyperChem 化學分子軟體

HyperChem是複雜分子模型的建立環境軟體,它以品質、彈性和容易使用著稱。 HyperChem以3D的圖形和動畫來顯示量子化學的計算、分子力學和力學等。

Structure Input and Manipulation

Building molecules with HyperChem is simple: just choose an element from the periodic table, and click and drag with the mouse to sketch a structure. Mouse control of rotation around bonds, stereochemistry, and "rubber banding" of bonds makes changing structures easy. Extensive selection, highlighting, and display capabilities make it easy to focus on areas of interest in complex molecules.
  •  •  Select, rotate, translate, and resize structures with convenient mouse controlled tools. Modify settings to control operation of tools.
  •  •  Convert rough sketches into 3D structures with HyperChem's model builder.
  •  •  Replace any selected Hydrogen with a variety of substituents including your own custom substituent.
  •  •  Apply builder constraints easily: specify bond lengths, bond angles, torsion angles, or the bonding geometry about a selected atom.
  •  •  Specify atom type, atom charge, formal charge and atomic mass.
  •  •  Build clusters and complex molecular assemblies; move individual atoms and molecules as easily as you move groups. 
  •  •  Build peptides and nucleic acids from amino acid and nucleotide residue libraries.
  •  •  Mutate residues and build large molecules incrementally (make changes at any point).
  •  •  Add a periodic box of pre-equilibrated water molecules for aqueous salvation studies. Periodic boundary conditions can be used with other solvent systems, or without solvents.
  •  •  Import structures from standard file formats: Brookhaven PDB, ChemDraw CHM, MOPAC Z-matrix, MDL MOL and ISIS Sketch, and Tripos MOL2 files.
Molecular Display
  •  •  Display structures using ball and stick, fused CPK spheres, sticks, ball and cylinder, or tubes
  •  •  Add van der Waals dots to any rendering.
  •  •  Use any rendering on any atom in the same molecule. 
  • Specify stick or cylinder width, and the radii of spheres.
  • Stereo and perspective viewing are available as well as a quality setting.
  • Display a Ray Traced image of the molecules  in the workspace.
  • Select and name sets of atoms for custom display or monitoring of properties.
  • Set and display custom labels for atoms.
  • Display bond labels showing the current bond length or the currently computed quantum mechanical bond order.
  • Display protein backbones using ribbons, beta sheets, random coils, cylinders, etc. with optional display of side chains. 
  • Highlight potential hydrogen bond interactions.
  • Display dipole moment vectors and gradient vectors.
Computational Chemistry
Use HyperChem to explore quantum or classical model potential energy surfaces with single point, geometry optimization, or transition state search calculations. Include the effects of thermal motion with molecular dynamics, Langevin dynamics or Metropolis Monte Carlo simulations. User defined structural restraints may be added.
Types of Calculations
  • Single point calculations determine the molecular energy and properties for a given fixed geometry. 
  • Geometry optimization calculations employ energy minimization algorithms to locate stable structures. Five minimization algorithms are provided.
  • Vibrational frequency calculations find the normal vibrational modes of an optimized structure. The vibrational spectrum can be displayed and the vibrational motions associated with specific transitions can be animated.
  • Transition state searching locates the metastable structures corresponding to transition states using either Eigenvector Following or Synchronous Transit methods. Molecular properties are then calculated.
  • Molecular dynamics simulations compute classical trajectories for molecular systems. Quantum forces can be used to model reactive collisions. Heating, equilibration, and cooling periods can be employed for simulated annealing and for studies of other temperature dependent processes. Both constant energy and constant temperature simulations are available.
  • Langevin dynamics simulations add frictional and stochastic forces to conventional molecular dynamics to model solvent collisional effects without inclusion of explicit solvent molecules.
  • Metropolis Monte Carlo simulations sample configurations from a statistical ensemble at a given temperature and are useful for exploring the possible configurations of a system as well as for computing temperature dependent equilibrium averages.
  • Excited states via singly-excited configuration interaction (CI).
 

HyperProtein 蛋白質序列與結構綜合分析軟體

HyperProtein 蛋白質序列與結構綜合分析軟體,專注於電腦科學相關的蛋白質序列研究分析,HyperProtein 不僅能夠對1D蛋白質序列進行分析,同時也可以對序列的結果3D蛋白質結構進行分析

特價0

HyperProtein 蛋白質序列與結構綜合分析軟體
HyperProtein 蛋白質序列與結構綜合分析軟體

GaussView 5 量子化學計算軟體

GaussView can use all function of Gaussian is graphical user interface. It can use Gaussian simply by using GaussView.

特價0

GaussView 5  量子化學計算軟體
GaussView 5  量子化學計算軟體

Q-Chem 分子密度計算軟體

特價0

Q-Chem 分子密度計算軟體
Q-Chem 分子密度計算軟體

公司資訊

立即聯繫

透過以下方式迅速的聯絡我們

2018© Copyright All Rights Reserved

蘋果網頁設計
資安軟體量身規劃資訊安全零死角,提供有效方案,以期協助企業運用新科技改善及提升其商業服務及價值,資安軟體達到運用新科技最佳化商業營運及價值的目標。秉持讓客戶可以安心、輕鬆、有效的享用現代科技有線網路。資安軟體秉持讓客戶可以安心、輕鬆、有效的享用現代科技有線網路