Free Computational Programs and Pulse Sequences Developed at This Lab

本實驗室開發的免費計算程式和脈衝序列

 

Most of the following calculation programs are written in Fortran and ALL pulse sequences in C (no modifications needed on Varian machines). All the programs are free for use. Acknowledgment in your publications or other products is not required. Just send an email and indicate which program(s) you’d like to have. (Self-service downloading is expected to be offered soon

下面的計算程式大多用Fortran寫成而脈衝程式用C寫成(在Varian儀器上可直接使用)。所有程式完全免費使用,甚至在閣下的作品中亦無須承謝。閣下只需要送來一封信指明所需哪個(些)程式即可。(預計很快將提供自由下載)

 

1.      Solid State Systems固態系統:

A.    Static Spectrum for Spin-1/2 Chemical Shift Anisotropy

B.     Magic-Angle-Spinning Spectrum of Spin-1/2 Chemical Shift Anisotropy

C.    Static Spectrum for Spin-1 Quadrupolar Interaction plus Chemical Shift Anisotropy.

D.    Magic-Angle-Spinning Spectrum of Spin-1 Quadrupolar Interaction plus Chemical Shift Anisotropy

E.     Static Spectrum for Spin-1/2 Pair Chemical Shift Anisotropy plus Dipolar Coupling

F.     Magic-Angle-Spinning Spectrum of Spin-1/2 Pair (Chemical Shift Anisotropy plus Dipolar Coupling)

G.    Static Spectrum for Spin-3/2 Central Transition

H.    Magic-Angle-Spinning Spectrum of Spin-3/2 Central Transition

I.      Static Spectrum for Spin-3/2 Quadrupolar Interaction plus Chemical Shift Anisotropy.

J.      Magic-Angle-Spinning Spectrum of Spin-3/2 Quadrupolar Interaction plus Chemical Shift Anisotropy

K.    Static Spectrum for Spin-5/2 Quadrupolar Interaction plus Chemical Shift Anisotropy.

L.     Magic-Angle-Spinning Spectrum of Spin-5/2 Quadrupolar Interaction plus Chemical Shift Anisotropy

M.   Static Spectrum of Infinite Number of Spin-1/2 Nuclei Systems

N.    Spin-1/2 2D CSA/Dipolar Correlation Spetrum

O.    Spin-3/2 2D MQMAS Spectrum

P.     Spin-5/2 2D MQMAS Spectrum 

Q.    Spin-1/2 3D CSA/D/CS Spectrum  (+Pulse sequence)

R.    Spin-3/2 3QC-3QC-1QC Correlation Spectrum  (+Pulse sequence)

S.     Spin-5/2 3QC-3QC-1QC Correlation Spectrum  (+Pulse sequence)

T.    Spin-3/2 5QC-3QC-1QC Correlation Spectrum  (+Pulse sequence)

U.    Spin-3/2 1QC Spin Diffusion Spectrum   (+Pulse sequence)

V.    Spin-3/2 3QC Spin Diffusion Spectrum   (+Pulse sequence)

W.  Spin-3/2 3QC-3QC-1QC Spin Diffusion Spectrum  (+Pulse sequence)

X.    Spin-3/2 3QC Shaped Pulse Spin Diffusion Spectrum  (+Pulse sequence)

Y.    Spin-5/2 1QC Spin Diffusion Spectrum  (+Pulse sequence)

Z.     Spin-5/2 3QC Spin Diffusion Spectrum (+Pulse sequence)

AA.    Spin-5/2 5QC-3QC-1QC Spin Diffusion Spectrum  (+Pulse sequence)

BB.  Wavelet Sensitivity Enhancement Program

CC.    Quantum Computer Emulation Based on Magic-Angle-Spinning Solid State NMR

 

2.      Liquid State NMR液態NMR

 

A.    Small molecules and proteins in dilute liquid crystal NMR solvents

B.     Less common hydrogen-bonds  

C.    Hydration of amino acids

D.    Hydration of proteins

E.     Ion-AMP/ADP/ATP interaction

F.     Protein dynamics using model-free approach based on NMR relaxation times (Order parameter, correlation times of fast and slow motions, cross relaxation between dipolar and chemical shift anisotropy, global and local motions, entropy analysis)

G.    Protein folding and unfolding dynamics

H.    Binding between protein and ligands

 

3.      NMR/MRI Methodologies核磁共振光譜和成像方法

 

A.    1D/2D/3D NMR spectrum processing一維/二維/三維NMR光譜處理

B.     MRI image processing影像處理和分析

C.    Denoising program for NMR nano-imaging奈米NMR影像之除噪

D.    Sensitivity and resolution enhancement by direct diagonalization直接對角法增強NMR/MRI靈敏度和解析度    

 

4.      Hardware Development硬體開發

 

A.    Electronic circuitry of NMR probes探頭電路分析

B.     Electronic circuitry of NMR gradient field systems梯度系統電路分析