about
Biomolecular electrostatics and solvation: a computational perspectiveThe molecular mechanism of eukaryotic elongation factor 2 kinase activationCorrelation of RNA secondary structure statistics with thermodynamic stability and applications to folding.Temperature-induced unfolding of epidermal growth factor (EGF): insight from molecular dynamics simulationThe Structure, Thermodynamics and Solubility of Organic Crystals from Simulation with a Polarizable Force Field.The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.An Anisotropic Coarse-Grained Model for Proteins Based On Gay-Berne and Electric Multipole Potentials.β sheets not required: combined experimental and computational studies of self-assembly and gelation of the ester-containing analogue of an Fmoc-dipeptide hydrogelator.Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force fieldCapturing Many-Body Interactions with Classical Dipole Induction Models.Phosphorylation of the transcription factor Ets-1 by ERK2: rapid dissociation of ADP and phospho-Ets-1.Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field.A Combined Molecular Dynamics and Experimental Study of Doped Polypyrrole.Molecular dynamics simulations of Ago silencing complexes reveal a large repertoire of admissible 'seed-less' targets.Large domain motions in Ago protein controlled by the guide DNA-strand seed region determine the Ago-DNA-mRNA complex recognition processSolution NMR insights into docking interactions involving inactive ERK2Identification and validation of novel PERK inhibitors.Synthesis and biological evaluation of pyrido[2,3-d]pyrimidine-2,4-dione derivatives as eEF-2K inhibitors.Polarizable Atomic Multipole-based Molecular Mechanics for Organic MoleculesStatistical potentials for hairpin and internal loops improve the accuracy of the predicted RNA structure.General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.Experimental and computational studies reveal an alternative supramolecular structure for fmoc-dipeptide self-assembly.Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupolesCalculation of protein-ligand binding free energy by using a polarizable potential.Polarizable Multipole-Based Force Field for Dimethyl and Trimethyl Phosphate.Elucidating binding modes of zuonin A enantiomers to JNK1 via in silico methods.Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations.The impact of physiological crowding on the diffusivity of membrane bound proteins.Estimating and modeling charge transfer from the SAPT induction energy.Manipulating JNK signaling with (--)-zuonin A.Calculating protein-ligand binding affinities with MMPBSA: Method and error analysis.Accurate immune repertoire sequencing reveals malaria infection driven antibody lineage diversification in young children.Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald.Polarizable molecular dynamics in a polarizable continuum solventReversible covalent inhibition of eEF-2K by carbonitriles.Calculating binding free energies of host-guest systems using the AMOEBA polarizable force field.An optimized charge penetration model for use with the AMOEBA force field.Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field.Some insights into the binding mechanism of Aurora B kinase gained by molecular dynamics simulation.
P50
Q26853115-F8AE4CBF-2190-43C9-BEFE-D1491DF610C8Q28243673-6583750A-A8DA-4B98-9583-9AB72EF6EAE9Q30378249-467C0418-91D8-4EF0-A7D2-2AFAA274B18BQ30389098-7CF2E13E-00C9-44F3-81EC-FB3CD25DEEF8Q30416702-D281AD5F-A6AC-4F9E-AB72-00D9D9738DC7Q30684750-8E83CA1A-0ED0-4DFF-AD34-100CE2093E2EQ31154474-61CFAF17-E492-4BAD-8D7B-D49407292D50Q33609184-2506296B-04F4-43EB-AB5E-199D8A84B82EQ33784701-ED9E2A70-8DC0-4440-85F9-70DAA6304AC0Q33803531-E57C1C1A-E23F-4E49-AF25-98E4814BC292Q33843989-4F76DE3A-57EA-492A-B877-05B44E38EF98Q33874112-8A62508C-807D-4432-A2FE-C358B916D97BQ34255900-B8F68F75-38FE-4168-8C03-9F05BE98236AQ34293710-A433D0E8-A377-4ED8-821A-441063280244Q34575524-73DD62F1-C1D0-4193-A2D6-CA8A4BD9E43DQ35012791-FEDD3FCB-00AF-4509-890D-D3F31298A889Q35152423-A29B8645-F0B5-4BD0-A9E7-62A60D5727CBQ35210379-C5F77CC3-FEAC-4B71-BAD4-0DE86B6D3113Q35385959-77245651-7A57-41AD-9FFF-552F4E9F6AAFQ35623931-A3755FDE-4EC1-4323-89F4-D77BFF5B0525Q36060770-104F35CC-6B94-4869-8B83-98E495B592D7Q36206299-11255521-AFD4-4906-B3E0-5D9247360E8FQ36421319-E4E9F697-6707-45D0-84A4-F6ADD07C8E83Q36514303-31AF5B13-97B4-4886-8183-3AC5F605CCA5Q36609140-41F2CA77-2D8E-4A5F-8617-8ACFE4F6E04EQ36622982-48308EAC-8CA0-49AA-B025-D36B495A7DB9Q37245169-6188A087-3E1B-4B7F-A624-607CA917AB99Q37581587-5892272B-9A6B-4177-A12B-101803B7136EQ38356755-23E1CCAD-972E-4208-99F4-E2A03DEA8A64Q38648156-B3DD8FA8-E22C-4047-8762-26241B7D4739Q39292273-ED2B52FF-F9A4-49A5-A4BF-502929666BFFQ39502838-D54B0865-CCB3-4CC8-BA1D-9EF193C2C411Q40044983-BC8951A4-6839-4674-87B1-0602633F715CQ40314362-A4A5356A-7329-4E96-8073-EE41CD8D519CQ42599819-28EEA14B-BADD-4A1E-B9DF-77C704689619Q44062393-D082A27C-72F5-4CFA-9385-AA1A2C574679Q45710657-8A741A05-8E4F-4FC0-8A5F-C6941EB7FD0AQ46838975-F2DC90C7-5602-4C76-ABC5-2BA333EAD492Q47387088-E2D3FBC1-F57B-428A-A963-861B7E9F769BQ47696164-2FBB3EC7-361F-497B-995B-955E045B8A52
P50
description
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Pengyu Ren
@ast
Pengyu Ren
@en
Pengyu Ren
@es
Pengyu Ren
@nl
Pengyu Ren
@sl
type
label
Pengyu Ren
@ast
Pengyu Ren
@en
Pengyu Ren
@es
Pengyu Ren
@nl
Pengyu Ren
@sl
prefLabel
Pengyu Ren
@ast
Pengyu Ren
@en
Pengyu Ren
@es
Pengyu Ren
@nl
Pengyu Ren
@sl
P1053
Q-6872-2017
P106
P31
P3829
P496
0000-0002-5613-1910