What is unique about neuron's membrane composition?

Is there something specific about neuronal membrane composition at the molecular level that makes it different from other cells membrane?

09 October 2016 3,456 4 View

How to determine in Gaussian the emission energy from the second excited state?

My lowest excited state is of a charge transfer character and shows no emission. But there is still some emission from the locally excited state which is slightly higher in energy. How can I...

07 August 2016 7,382 4 View

How to calculate the excited state dipole moment in Gaussian?

07 August 2016 8,166 7 View

How can I determine the HOMO-LUMO band gap from electronic absorption spectrum?

03 April 2016 7,366 8 View

Which value should I set for convergence tolerance in a DFT (B3LYP / 6.31G) calculation of medium organic molecules?

Which value should I set for convergence tolerance in a DFT calculation of medium organic molecules (50 to 100 atoms, no metals)? I am usually using B3LYP and 6.31G basis set. The information I...

01 February 2015 5,476 14 View

How can one selectively reduce formyl substituent to methanol, but protect carboxylic group?

transformation of HOOC-Ar-CHO to HOOC-Ar-CH2OH Ar = Aromatic ring Thanks in advance!

08 September 2014 8,857 10 View

Is anyone familiar with Electrochemistry of Ferrocene in Chloroform?

I've tried to run a CV experiment with ferrocene in chloroform. Of course dry chloroform, Supp. Electr. - TBAPF6. Work El - GC, counter el - Pt, ref. el. - Ag/AgCl. It looks like there are some...

04 May 2014 8,283 5 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View