A numerical method for calculating the volume of a macromolecule and its first and second derivatives as a function of atomic coordinates is presented. For N atoms, the method requires about 0.3
Calculating free energy differences is a topic of substantial interest and has many applications inc...
for determining the volume of a molecule. A molecule is considered to consist of hard, overlapping s...
If the rotational motion of a single macromolecule is constrained during a molecular dynamics simula...
Geometry is crucial in our efforts to comprehend the structures and dynamics of biomolecules. For ex...
Abstract: Function optimization is a calculation that pervades much of numerical analysis. In the co...
ABSTRACT: An essential element of implicit solvent models, such as the generalized Born method, is a...
Geometry is crucial in our efforts to comprehend the structures and dynamics of biomolecules. For ex...
A simple and efficient procedure of calculating molecular volume (V) based on the Monte Carlo method...
One common objective of molecular simulations in chemistry and biology is to calcu-late the free ene...
A new computational technique is described that uses distance constraints to calculate empirical pot...
ABSTRACT The size and shape of macro-molecules such as proteins and nucleic acids play an important ...
In chemistry, much CPU time is spent nowadays on Molecular Dynamics simulations to gain insight in t...
This video and online calculator show how to calculate the molecular weight of a substance from the ...
If the rotational motion of a single macromolecule is constrained during a molecular dynamics simula...
Potential-energy calcns. by a simple grid-point method were made to solve the phase problem in cryst...
Calculating free energy differences is a topic of substantial interest and has many applications inc...
for determining the volume of a molecule. A molecule is considered to consist of hard, overlapping s...
If the rotational motion of a single macromolecule is constrained during a molecular dynamics simula...
Geometry is crucial in our efforts to comprehend the structures and dynamics of biomolecules. For ex...
Abstract: Function optimization is a calculation that pervades much of numerical analysis. In the co...
ABSTRACT: An essential element of implicit solvent models, such as the generalized Born method, is a...
Geometry is crucial in our efforts to comprehend the structures and dynamics of biomolecules. For ex...
A simple and efficient procedure of calculating molecular volume (V) based on the Monte Carlo method...
One common objective of molecular simulations in chemistry and biology is to calcu-late the free ene...
A new computational technique is described that uses distance constraints to calculate empirical pot...
ABSTRACT The size and shape of macro-molecules such as proteins and nucleic acids play an important ...
In chemistry, much CPU time is spent nowadays on Molecular Dynamics simulations to gain insight in t...
This video and online calculator show how to calculate the molecular weight of a substance from the ...
If the rotational motion of a single macromolecule is constrained during a molecular dynamics simula...
Potential-energy calcns. by a simple grid-point method were made to solve the phase problem in cryst...
Calculating free energy differences is a topic of substantial interest and has many applications inc...
for determining the volume of a molecule. A molecule is considered to consist of hard, overlapping s...
If the rotational motion of a single macromolecule is constrained during a molecular dynamics simula...
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