Is there an implementation of drug-polymer in silico models?

We have successfully generated the drug-polymer (PET) system for MD simulations with the MM-PBSA/GBSA approach. Is there an implementation of these drug-polymer in silico models to find any...

03 April 2017 2,580 2 View

We are looking for a collaboration to assist us in determining the experimental binding constant for the protein-drug system. Are you interested?

We are finalizing the manuscript where 50 ns MD simulations are presented on general anesthetic propofol bound to human serum albumin due to the drug pharmacokinetics and pharmacodynamics in the...

31 December 2016 9,062 3 View

Who would like to collaborate in the field of materials science?

I am actively looking for potential collaborators in the field of materials science (gas adsorption on different metal-organic frameworks). If you are interested, then contact me. Thank you.

09 October 2016 2,996 4 View

How can I compute a representation of the free energy landscape (FEL) sampled by the trajectories using different initial peptide conformations?

15-residue triosephosphate isomerase peptide was subjected to 50 ns molecular dynamics in order to investigate its free energy that the peptide visited throughout the simulation (3D plot). The...

09 October 2014 5,571 1 View

Has anyone already applied a physiologically based pharmacokinetic two-compartment model for a single oral dose or i.p. injection of pristine SWCNT?

I successfully implemented a two-compartment (gut-blood) mathematical model for a single oral dose (20 mg/kg) to simulate the SWCNT distribution in the blood using intestinal absorption constant...

05 June 2014 4,297 1 View

What is the procedure to evaluate the free energy of solvation for pH-dependent open/close- ring conformations of midazolam?

A restricted Hartree-Fock SCF calculation was performed using Pulay DIIS with geometric direct optimization to evaluate the free energy of reaction in the solution according to Figure.1, where...

05 June 2014 2,279 5 View

Can retroviral vectors based on the foamy viral (FV) backbone efficiently transduce quiescent cells?

Our results indicated that the HIV-1 cPPT element in a foamy viral vector background will lead to a significant reduction of the FV transduction and viral titre in growth-arrested cells due to the...

04 May 2014 4,787 0 View

How do we measure the aggregation VDW energy for multi-walled carbon nanotube conjugated with FITC?

The 1 ns MD simulation in vacuo produced three types of aggregates after the MWCNT-FITC disintegration into the SWCNT and SWCNT-FITC components. The carbon nanotube aggregation ended up with a...

04 May 2014 6,021 9 View

What is the best molecular graphics software for rendering of lipid membranes?

For a 3D data rendering, I used the VMD modeling software to visualize the POPC lipid membrane and water molecules, which are covering the surfaces of two lipid leaflets.

04 May 2014 2,661 5 View

Could we trust the topologies produced by the PRODRG server or similar on-line topology generators for molecular dynamics simulations?

The PRODRG software is a good starting point for getting topologies for molecular dynamics simulations. However, there are major and minor issues with force-field compatibilities, besides the fact...

03 April 2014 1,082 3 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

MGL tools

20 June 2021 0 0 View

How climate change will influences human and animal behavioral change?

The role of climate change influencing the human behavior as well as economics interest

01 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Dear all, I was wondering if anyone knows whether MGLtools and Autodock can run on Mac OS?

I have tried to download the 64-bit version of MGLtools however, as many times as I have downloaded and uninstall the programs, an error arises that the app needs to be updated. Thank you.

03 March 2021 5,997 2 View

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10?

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10? Since, the growth curve from day 2 to 10 won't be like the "Logistic curve" it might not follow logistic...

03 March 2021 1,401 3 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View