Results 231 to 240 of about 229,971 (268)

EquilibraTor streamlines molecular dynamics simulations in a single execution. [PDF]

Comput Struct Biotechnol J
Cediel-Becerra JDD, Silva JCF, Dias R.
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Ab-SELDON: Leveraging Diversity Data for an Efficient Automated Computational Pipeline for Antibody Design. [PDF]

J Chem Inf Model
Sampaio JV, Costa AHS, Albuquerque AO, Souza JS, Almeida DS, Gaieta EM, Almeida MV, Sartori GR, Silva JHM.   +8 more
europepmc   +1 more source

Entropy Generation Optimization in Multidomain Systems: A Generalized Gouy-Stodola Theorem and Optimal Control. [PDF]

Entropy (Basel)
Richter H, Fathizadeh M, Kaptain T.
europepmc   +1 more source

MiMiCPy-FM: A User-Friendly Force Matching Tool for Extending the Time Scale of QM/MM MD MiMiC Simulations. [PDF]

J Chem Inf Model
Shivakumar S, Frumenzio G, Musiani F, Affinito F, Ippoliti E, Raghavan B, Rossetti G, Mandelli D, Carloni P.   +8 more
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Power Control in Wireless Body Area Networks: A Review of Mechanisms, Challenges, and Future Directions. [PDF]

Sensors (Basel)
Su H, Zhao Z, Gu B, Lin S.
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Patient Blood Management in Brazil: between evidence, reality and transformation. [PDF]

Braz J Anesthesiol
Rabello GM, Pérez-Calatayud AA, Garcia LV, Azi LMTA.   +3 more
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Methods for Constrained Function Minimization

, 1971
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Spatially constrained minimization of macromolecules

Journal of Computational Chemistry, 1986
AbstractA structural minimization procedure which converges rapidly and restricts the atomic shifts is outlined. It is implemented by adding a harmonic penalty term for the displacements of atomic positions and resetting the reference coordinates with respect to which the constraints are computed during the minimization.
Robert E, Bruccoleri, Martin, Karplus
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Constrained Minimization Conditions

2008
We turn now, in this final part of the book, to the study of minimization problems having constraints. We begin by studying in this chapter the necessary and sufficient conditions satisfied at solution points. These conditions, aside from their intrinsic value in characterizing solutions, define Lagrange multipliers and a certain Hessian matrix which ...
David G. Luenberger, Yinyu Ye
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