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Computational and Experimental Assessment of Backbone Templates for Computational Redesign of the Thioredoxin Fold.
Marin FI, Johansson KE, O'Shea C, Lindorff-Larsen K, Winther JR. Marin FI, et al. Among authors: lindorff larsen k. J Phys Chem B. 2021 Oct 14;125(40):11141-11149. doi: 10.1021/acs.jpcb.1c05528. Epub 2021 Sep 30. J Phys Chem B. 2021. PMID: 34592819
Nevertheless, state-of-the-art design software is now able to predict the best template, most likely due to the introduction of an energy term that reports on stress in covalent bond lengths and angles. ...
Nevertheless, state-of-the-art design software is now able to predict the best template, most likely due to the introduction of an energy …
Fitting Side-Chain NMR Relaxation Data Using Molecular Simulations.
Kümmerer F, Orioli S, Harding-Larsen D, Hoffmann F, Gavrilov Y, Teilum K, Lindorff-Larsen K. Kümmerer F, et al. Among authors: lindorff larsen k. J Chem Theory Comput. 2021 Aug 10;17(8):5262-5275. doi: 10.1021/acs.jctc.0c01338. Epub 2021 Jul 22. J Chem Theory Comput. 2021. PMID: 34291646
We present an approach to integrate side-chain NMR relaxation measurements with molecular dynamics simulations to study the structure and dynamics of these motions. The approach, which we term ABSURDer (average block selection using relaxation data with entropy restraints) …
We present an approach to integrate side-chain NMR relaxation measurements with molecular dynamics simulations to study the structure and dy …
Fitting Corrections to an RNA Force Field Using Experimental Data.
Cesari A, Bottaro S, Lindorff-Larsen K, Banáš P, Šponer J, Bussi G. Cesari A, et al. Among authors: lindorff larsen k. J Chem Theory Comput. 2019 Jun 11;15(6):3425-3431. doi: 10.1021/acs.jctc.9b00206. Epub 2019 May 23. J Chem Theory Comput. 2019. PMID: 31050905
The procedure can be used to mix multiple systems and heterogeneous experimental information and crucially depends on a regularization term chosen with a cross-validation procedure. By fitting corrections to the dihedral angles on the order of less than 1 kJ/mol per angle, …
The procedure can be used to mix multiple systems and heterogeneous experimental information and crucially depends on a regularization te …
Module based training improves and sustains surgical skills: a randomised controlled trial.
Carlsen CG, Lindorff-Larsen K, Funch-Jensen P, Lund L, Konge L, Charles P. Carlsen CG, et al. Among authors: lindorff larsen k. Hernia. 2015 Oct;19(5):755-63. doi: 10.1007/s10029-015-1357-6. Epub 2015 Mar 3. Hernia. 2015. PMID: 25731946 Clinical Trial.
CONCLUSIONS: A module-based training model in Lichtenstein hernia repair was preferable in both short and long-term compared with standard clinical training. The model will probably be applicable to other surgical training procedures....
CONCLUSIONS: A module-based training model in Lichtenstein hernia repair was preferable in both short and long-term compared with sta …
Variational Optimization of an All-Atom Implicit Solvent Force Field to Match Explicit Solvent Simulation Data.
Bottaro S, Lindorff-Larsen K, Best RB. Bottaro S, et al. Among authors: lindorff larsen k. J Chem Theory Comput. 2013 Dec 10;9(12):5641-5652. doi: 10.1021/ct400730n. J Chem Theory Comput. 2013. PMID: 24748852 Free PMC article.
The development of accurate implicit solvation models with low computational cost is essential for addressing many large-scale biophysical problems. Here, we present an efficient solvation term based on a Gaussian solvent-exclusion model (EEF1) for simulations of proteins …
The development of accurate implicit solvation models with low computational cost is essential for addressing many large-scale biophysical p …
Long-term results of artificial anal sphincter implantation for severe anal incontinence.
Christiansen J, Rasmussen OO, Lindorff-Larsen K. Christiansen J, et al. Among authors: lindorff larsen k. Ann Surg. 1999 Jul;230(1):45-8. doi: 10.1097/00000658-199907000-00007. Ann Surg. 1999. PMID: 10400035 Free PMC article. Clinical Trial.
OBJECTIVE: To evaluate the long-term results of implantation of an artificial anal sphincter (AAS) for severe anal incontinence. ...CONCLUSIONS: An AAS based on the same principles as the artificial urinary sphincter seems to be a valid alternative in selected patients whe …
OBJECTIVE: To evaluate the long-term results of implantation of an artificial anal sphincter (AAS) for severe anal incontinence. ...C …