In 3D QSAR model Q2 reults is negative. what is that mean? and can I proceed?
I have aryl halides derivatives contain guanidin group. I need to make suzuki coupling . How can I do this ? Please reference. I previously did it but on derivatives without the guanidin group.
11 December 2017 3,465 3 View
after suzuki coupling reaction in dioxan : water, reaction cooled to room temperature, diluted with water, extracted with ethyl acetate, ethyl acetate was dried over sodium sulphate, concentrated...
01 February 2017 383 4 View
I have a molecule with phosphate group which contains a -2 charge . After minimization, new bonds appeared between the O atom and phosphate groups/ How this can be corrected?
04 May 2014 1,269 6 View
During minimization , I found an error . By visual inspection I found clashes between the ligand and the protein . How can I solve this problem? Take into consideration that the ligand and protein...
04 May 2014 7,358 6 View
I need to deprotonate a specific tyrosin residue in my protein before running MD simulation using gromacs .
03 April 2014 1,429 5 View
When I ran a steep minimization this error appeared: Steepest Descents converged to machine precision in 947 steps, but did not reach the requested Fmax < 1000. Potential Energy =...
03 April 2014 6,077 7 View
I need any source which discusses gromacs results. I performed a ptn-cplx simulation and I had bad results, so I need to ensure that results are correct. What can I do to improve the results (i.e...
03 April 2014 2,301 11 View
I need to run a MD simulation using GROMACS. The ligand topology couldn't typed using GROMACS so I used PROGRG to generate it but it has a bad history in determining atoms charges. I then decided...
03 April 2014 4,601 10 View
Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...
02 March 2021 4,569 4 View
Hello! I have a dataset of n=3000 nested within 8 countries with approximately 200 or 400 responses in each country. I originally planned to perform multilevel modelling with 4 dependent variables...
02 March 2021 6,865 1 View
In R-studio, there are many commands of Gumbel package. Arguments are also different. I`m asking about the alpha parameter of the Copula which must be greater than 1. If this is the one used to...
25 February 2021 5,229 3 View
I understand there are a lot of software programs that can simulate DED by going through specific modeling, simulation, and commands. For me, that was time consuming and results were not accurate....
24 February 2021 4,428 3 View
Hello everyone: I am looking for a simple software program to model chemical bonds. The purpose is to generate a high-quality graphical abstract for a top leading journal in the field of...
23 February 2021 8,012 3 View
I want to map these river geoforms with as little subjectivity as possible. I have a high resolution DEM generated by drone data.
22 February 2021 7,800 3 View
I am trying to register a light micrograph onto a 3D CT data set, as I want to extract the corresponding image from the CT data set. Is there any software or program can do this accurately? I am...
21 February 2021 8,220 3 View
I have a massive of x, y, z coordinates of 2D surface in 3D space, which builded in Ansys HFSS or AutoCAD. How can I get the analitical aproximation of this surface by formulas?
21 February 2021 3,444 7 View
I am trying to simulate a simplified version of a beam resting on 10 points using Abaqus. The solutions I want to obtain are the Reaction Forces in each resting point or area when applying a...
21 February 2021 3,075 2 View
I have 15 slices of the nucleus at different z-heights from confocal imaging. I would like to use these slices to reconstruct the 3D nucleus and ultimately estimate the surface area of the...
20 February 2021 6,967 1 View